From owner-chemistry@ccl.net Fri Sep 29 04:29:01 2006
From: "Sue Lam chsue2004__yahoo.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL:G: Question on MP2 calculation with Gaussian 03
Message-Id: <-32666-060929034953-14862-CE/tPBtwoDgvFNSwERF6Pw+*+server.ccl.net>
X-Original-From: Sue Lam <chsue2004 : yahoo.com>
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Date: Thu, 28 Sep 2006 23:49:47 -0700 (PDT)
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Sent to CCL by: Sue Lam [chsue2004%yahoo.com]
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Thank you very much for all your replies. 

The basis set and the geometry are correct. I put ¡§sym¡¨ keyword in the MP2 optimization. I will try to delete the sym keyword to see whether the result is more reasonable.


"John McKelvey jmmckel%attglobal.net" <owner-chemistry[]ccl.net> wrote:  Sent to CCL by: John McKelvey [jmmckel__attglobal.net]
Was a triplet optimization done first at the SCF or DFT level? This 
might help getting a good starting point..

John McKelvey

Soren Eustis soren]~[jhu.edu wrote:

>Sent to CCL by: "Soren Eustis" [soren%a%jhu.edu]
>I believe this is caused by the values being extraordinarily high. Let the
>optimization run and see if the values are visible in subsequent runs (and
>decreasing, of course).
>
>Soren N. Eustis
>Graduate Teaching Assistant
>Department of Chemistry
>Johns Hopkins University
>soren#%#jhu.edu
>
>-----Original Message-----
> 
>
>>From: owner-chemistry#%#ccl.net [mailto:owner-chemistry#%#ccl.net] 
>> 
>>
>Sent: Thursday, September 28, 2006 8:11 AM
>To: Eustis, Soren 
>Subject: CCL:G: Question on MP2 calculation with gaussian 03
>
>Sent to CCL by: "Sue L" [chsue2004[#]yahoo.com]
>Hi,
>
>I am trying to run a MP2 triplet optimization with g03. However I found out
>that the maximum force and rms force can't be displayed in the output as
>follow. The electronic energy for a first point of the optimzation is 280.21
>(Hartree) lower in energy than that for just a single point calculation. The
>electronic energy for a single point calculation seems more reasonable.
>Could anyone know what is the problem?
>
>
>
> Item Value 
> Maximum Force ******** 
> RMS Force ********http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt---------------------------------
Get your own web address for just $1.99/1st yr. We'll help. Yahoo! Small Business.
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<PRE style="LINE-HEIGHT: 14.4pt"><SPAN style="FONT-SIZE: 10pt; COLOR: black">Thank you very much for all your replies. </SPAN></PRE><PRE style="LINE-HEIGHT: 14.4pt"><SPAN style="FONT-SIZE: 10pt; COLOR: black">The basis set and the geometry are correct. I put ¡§sym¡¨ keyword in the MP2 optimization. I will try to delete the sym keyword to see whether the result is more reasonable.<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></PRE><BR><BR><B><I>"John McKelvey jmmckel%attglobal.net" &lt;owner-chemistry[]ccl.net&gt;</I></B> wrote:  <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Sent to CCL by: John McKelvey [jmmckel__attglobal.net]<BR>Was a triplet optimization done first at the SCF or DFT level? This <BR>might help getting a good starting point..<BR><BR>John McKelvey<BR><BR>Soren Eustis soren]~[jhu.edu wrote:<BR><BR>&gt;Sent to CCL by: "Soren Eustis" [soren%a%jhu.edu]<BR>&gt;I
 believe this is caused by the values being extraordinarily high. Let the<BR>&gt;optimization run and see if the values are visible in subsequent runs (and<BR>&gt;decreasing, of course).<BR>&gt;<BR>&gt;Soren N. Eustis<BR>&gt;Graduate Teaching Assistant<BR>&gt;Department of Chemistry<BR>&gt;Johns Hopkins University<BR>&gt;soren#%#jhu.edu<BR>&gt;<BR>&gt;-----Original Message-----<BR>&gt; <BR>&gt;<BR>&gt;&gt;From: owner-chemistry#%#ccl.net [mailto:owner-chemistry#%#ccl.net] <BR>&gt;&gt; <BR>&gt;&gt;<BR>&gt;Sent: Thursday, September 28, 2006 8:11 AM<BR>&gt;To: Eustis, Soren <BR>&gt;Subject: CCL:G: Question on MP2 calculation with gaussian 03<BR>&gt;<BR>&gt;Sent to CCL by: "Sue L" [chsue2004[#]yahoo.com]<BR>&gt;Hi,<BR>&gt;<BR>&gt;I am trying to run a MP2 triplet optimization with g03. However I found out<BR>&gt;that the maximum force and rms force can't be displayed in the output as<BR>&gt;follow. The electronic energy for a first point of the optimzation is
 280.21<BR>&gt;(Hartree) lower in energy than that for just a single point calculation. The<BR>&gt;electronic energy for a single point calculation seems more reasonable.<BR>&gt;Could anyone know what is the problem?<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt; Item Value <BR>&gt; Maximum Force ******** <BR>&gt; RMS Force ********http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt&gt;<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt;<BR>&gt; <BR>&gt;<BR><BR><BR><BR<BR<BR<BR<BR><BR<BR>http://www.ccl.net/cgi-bin/ccl/send_ccl_message<BR><BR<BR>http://www.ccl.net/cgi-bin/ccl/send_ccl_message<BR><BR<BR>http://www.ccl.net/chemistry/sub_unsub.shtml<BR><BR<BR><BR<BR<BR><BR<BR><BR<BR>http://www.ccl.net/spammers.txt<BR><BR<BR><BR<BR><BR><BR><BR></BLOCKQUOTE><BR><p>&#32;
	

	
		<hr size=1>Get your own <a href=" http://us.rd.yahoo.com/evt=43290/*http://smallbusiness.yahoo.com/domains"
>web address for just $1.99/1st yr</a>. We'll help. <a href="http://us.rd.yahoo.com/evt=41244/*http://smallbusiness.yahoo.com/"
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From owner-chemistry@ccl.net Fri Sep 29 07:03:00 2006
From: "Herbert Fruchtl herbert.fruchtl(-)st-andrews.ac.uk" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL:G: CCL rules
Message-Id: <-32667-060929065648-27057-jsMWQUARX4KjRfKWsLgCNQ-.-server.ccl.net>
X-Original-From: Herbert Fruchtl <herbert.fruchtl]*[st-andrews.ac.uk>
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Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[-]st-andrews.ac.uk]
While I don't want to see the table of contents of every journal that 
has some bearing on computational chemistry (you can sign up to get 
email alerts of this kind with most publishers), I always find it 
refreshing to get a reminder that there are philosophical assumptions 
underlying chemistry that are worth questioning and discussing. Even 
though we don't actually have time to do that, but spend our days 
figuring out the meaning of the IOPs of a certain program...

I find it more worrying that somebody with a personal axe to grind 
(there have been some "lively" exchanges on CCL between Messrs. Sun and 
Scerri) tries to silence somebody else on procedural grounds.

   Herbert

Dominic Ryan dominic.ryan[*]comcast.net wrote:
> Sent to CCL by: "Dominic Ryan" [dominic.ryan . comcast.net]
> This is a multi-part message in MIME format.
> 
> ------=_NextPart_000_003C_01C6E34D.B8E721E0
> Content-Type: text/plain;
> 	charset="us-ascii"
> Content-Transfer-Encoding: 7bit
> 
> This is actually an interesting topic and a rare digression from G03
> difficulties. 
> 
>  
> 
> If one looks back over the many years of CCL usage I cannot think of any
> other occurrences of a journal editor supplying a steady stream of
> references to 'his' journal and I have been reading the list approximately
> since it started. 
> 
>  
> 
> I find it all the more notable when considering that the journal in question
> only covers computational chemistry in part.
> 
>  
> 
> Occasional pointers to volumes such as the reviews series by Don Boyd were
> entirely appropriate I think, in part since they were a single event and in
> part because they were completely about the broad subject this list is about
> and highly valued by the community. 
> 
>  
> 
> This is not to say that some of the topics raised are not interesting,
> indeed they are.  Still, to my reading, Sengen Sun raises a pertinent point
> that stands apart from his dispute with articles in the journal.  Nor would
> I either want to see such discussion of the topics squelched, some of it
> does belong here while other topics seem quite a stretch.
> 
>  
> 
> So, while I had not twigged to the issue myself, now that he raised the
> question I think he may have a point about undue highlighting of a journal
> by its editor.
> 
>  
> 
> Dominic Ryan
> 
>  
> 
> -----Original Message-----
>> From: owner-chemistry[A]ccl.net [mailto:owner-chemistry[A]ccl.net] 
> Sent: Thursday, September 28, 2006 8:22 PM
> To: Ryan, M Dominic 
> Subject: CCL: CCL rules
> 
>  
> 
> Sent to CCL by: Sengen Sun [sengensun+/-yahoo.com]
> 
> 
> Dear Professor Eric Scerri,
> 
> 
> In science, there are some basic rules such as
> 
> following logic and using concise words as much as we
> 
> can. These basic rules should make sure that science
> 
> is distinguished from religions, arts, politics, etc.
> 
> In the reality, it is very complicated.
> 
> 
> I am not sure that you are aware of some rules in CCL.
> 
> Although there are no expplicit rules on journal and
> 
> book advertisements, in my philosophy, the following
> 
> rules apply:
> 
> 
> "Commercial software: software sold to anyone for more
> 
> than a cost of packing, shipping and handling. If you
> 
> wish to submit a commercial announcement to the list,
> 
> please respect the following rules:
> 
> ..
> 
> No reposting -- Reposts of software announcements are
> 
> not permitted unless new features/releases become
> 
> available."......
> 
> 
> In my logic, no journals or books are more priviledged
> 
> to be posted here than software programs of
> 
> computational chemistry.
> 
> 
> I don't mean to attack your journal or your book. Your
> 
> book about the Periodic Table looks good to me by the 
> 
> introduction. I am considering to buy one. But rules
> 
> are rules. I always consider what rules to follow or
> 
> what rules to apply to us.
> 
> 
> I did see a few good articles in FOCH, although I have
> 
> disagreements on some others. I apologize for my bad
> 
> emotion when I strongly disagree. I like a recent
> 
> article by Jay A. Labinger (FOCH, 2006, 8(2), 97). The
> 
> first sentence in the Abstract says:
> 
> 
> "The Science Wars have pitted defenders of science
> 
> against those accused of attacking it with the weapons
> 
> of constructivism and relativism."
> 
> 
> I am very surprised that the attackers on science are
> 
> so sttrong - defenders are pitted! Who did it? It is
> 
> lawless, isn't it?
> 
>  
> 
> Regards,
> 
>  
> 
> Sengen
> 
>  
> 
>  
> 
>  
> 
>  
> 
>  
> 
> __________________________________________________
> 
> Do You Yahoo!?
> 
> Tired of spam?  Yahoo! Mail has the best spam protection around 
> 
> http://mail.yahoo.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt------=_NextPart_000_003C_01C6E34D.B8E721E0
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> <body lang=3DEN-US link=3Dblue vlink=3Dpurple>
> 
> <div class=3DSection1>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>This is actually an interesting topic and a rare digression from =
> G03
> difficulties. <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>If one looks back over the many years of CCL usage I cannot =
> think of
> any other occurrences of a journal editor supplying a steady stream of
> references to 'his' journal and I have been reading the list =
> approximately since
> it started. <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoNormal><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:10.0pt;
> font-family:"Courier New"'>I find it all the more notable when =
> considering that
> the journal in question only covers computational chemistry in =
> part.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Occasional pointers to volumes such as the reviews series by Don =
> Boyd
> were entirely appropriate I think, in part since they were a single =
> event and
> in part because they were completely about the broad subject this list =
> is about
> and highly valued by the community. <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>This is not to say that some of the topics raised are not =
> interesting,
> indeed they are.&nbsp; Still, to my reading, Sengen Sun raises a =
> pertinent point
> that stands apart from his dispute with articles in the journal.&nbsp; =
> Nor
> would I either want to see such discussion of the topics squelched, some =
> of it
> does belong here while other topics seem quite a =
> stretch.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>So, while I had not twigged to the issue myself, now that he =
> raised the
> question I think he may have a point about undue highlighting of a =
> journal by
> its editor.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Dominic Ryan<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>-----Original Message-----<br>
>> From: owner-chemistry[A]ccl.net [mailto:owner-chemistry[A]ccl.net] <br>
> Sent: Thursday, September 28, 2006 8:22 PM<br>
> To: Ryan, M Dominic <br>
> Subject: CCL: CCL rules</span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Sent to CCL by: Sengen Sun =
> [sengensun+/-yahoo.com]<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Dear Professor Eric Scerri,<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>In science, there are some basic rules such =
> as<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>following logic and using concise words as much as =
> we<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>can. These basic rules should make sure that =
> science<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>is distinguished from religions, arts, politics, =
> etc.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>In the reality, it is very =
> complicated.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I am not sure that you are aware of some rules in =
> CCL.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Although there are no expplicit rules on journal =
> and<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>book advertisements, in my philosophy, the =
> following<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>rules apply:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&quot;Commercial software: software sold to anyone for =
> more<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>than a cost of packing, shipping and handling. If =
> you<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>wish to submit a commercial announcement to the =
> list,<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>please respect the following rules:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>...<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>No reposting -- Reposts of software announcements =
> are<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>not permitted unless new features/releases =
> become<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>available.&quot;......<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>In my logic, no journals or books are more =
> priviledged<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>to be posted here than software programs =
> of<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>computational chemistry.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I don't mean to attack your journal or your book. =
> Your<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>book about the Periodic Table looks good to me by the =
> <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>introduction. I am considering to buy one. But =
> rules<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>are rules. I always consider what rules to follow =
> or<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>what rules to apply to us.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I did see a few good articles in FOCH, although I =
> have<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>disagreements on some others. I apologize for my =
> bad<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>emotion when I strongly disagree. I like a =
> recent<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>article by Jay A. Labinger (FOCH, 2006, 8(2), 97). =
> The<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>first sentence in the Abstract =
> says:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&quot;The Science Wars have pitted defenders of =
> science<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>against those accused of attacking it with the =
> weapons<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>of constructivism and =
> relativism.&quot;<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I am very surprised that the attackers on science =
> are<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>so sttrong - defenders are pitted! Who did it? It =
> is<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>lawless, isn't it?<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Regards,<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Sengen<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>__________________________________________________<o:p></o:p></sp=
> an></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Do You Yahoo!?<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Tired of spam?&nbsp; Yahoo! Mail has the best spam protection =
> around <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>http://mail.yahoo.com<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>-=3D This is automatically added to each message by the mailing =
> script =3D-<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>To recover the email address of the author of the message, =
> please
> change<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>the strange characters on the top line to the [A] sign. You can =
> also<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>look up the X-Original-From: line in the mail =
> header.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>E-mail to subscribers: CHEMISTRY[A]ccl.net or =
> use:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<o:p></o:p></span></font><=
> /p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>E-mail to administrators: CHEMISTRY-REQUEST[A]ccl.net or =
> use<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<o:p></o:p></span></font><=
> /p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&nbsp;&nbsp; =
> &nbsp;&nbsp;&nbsp;http://www.ccl.net/chemistry/sub_unsub.shtml<o:p></o:p>=
> </span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Before posting, check wait time at: =
> http://www.ccl.net<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Conferences: =
> http://server.ccl.net/chemistry/announcements/conferences/<o:p></o:p></sp=
> an></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Search Messages: http://www.ccl.net/htdig&nbsp; (login: ccl, =
> Password:
> search)<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>If your mail bounces from CCL with 5.7.1 error, =
> check:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>RTFI: =
> http://www.ccl.net/chemistry/aboutccl/instructions/<o:p></o:p></span></fo=
> nt></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-=
> +-+-+-+<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> </div>
> 
> </body>
> 
> </html>
> 
> ------=_NextPart_000_003C_01C6E34D.B8E721E0--> 
> 
> 

-- 
Herbert Fruchtl
EaStCHEM Fellow
School of Chemistry
University of St Andrews


From owner-chemistry@ccl.net Fri Sep 29 08:25:01 2006
From: "Dominic Ryan dominic.ryan::comcast.net" <owner-chemistry%a%server.ccl.net>
To: CCL
Subject: CCL:G: CCL rules
Message-Id: <-32668-060929081853-31526-J2eiYHLNN7cRNuWjraQcSA%a%server.ccl.net>
X-Original-From: "Dominic Ryan" <dominic.ryan**comcast.net>
Content-Transfer-Encoding: 7bit
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	charset="us-ascii"
Date: Fri, 29 Sep 2006 08:19:12 -0400
MIME-Version: 1.0


Sent to CCL by: "Dominic Ryan" [dominic.ryan#,#comcast.net]
Indeed, I tried to convey this as well, perhaps not adequately.  I think the
topics merit airing and discussion.  I would not want to see that, or either
party silenced. 

In fact, I would argue that by more carefully avoiding an appearance of
advertising the journal, the clarity and force of argument would likely be
improved and I would like to hear that.

Dominic

-----Original Message-----
> From: owner-chemistry~!~ccl.net [mailto:owner-chemistry~!~ccl.net] 
Sent: Friday, September 29, 2006 6:05 AM
To: Ryan, M Dominic 
Subject: CCL:G: CCL rules

Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[-]st-andrews.ac.uk]
While I don't want to see the table of contents of every journal that 
has some bearing on computational chemistry (you can sign up to get 
email alerts of this kind with most publishers), I always find it 
refreshing to get a reminder that there are philosophical assumptions 
underlying chemistry that are worth questioning and discussing. Even 
though we don't actually have time to do that, but spend our days 
figuring out the meaning of the IOPs of a certain program...

I find it more worrying that somebody with a personal axe to grind 
(there have been some "lively" exchanges on CCL between Messrs. Sun and 
Scerri) tries to silence somebody else on procedural grounds.

   Herbert

Dominic Ryan dominic.ryan[*]comcast.net wrote:
> Sent to CCL by: "Dominic Ryan" [dominic.ryan . comcast.net]
> This is a multi-part message in MIME format.
> 
> ------=_NextPart_000_003C_01C6E34D.B8E721E0
> Content-Type: text/plain;
> 	charset="us-ascii"
> Content-Transfer-Encoding: 7bit
> 
> This is actually an interesting topic and a rare digression from G03
> difficulties. 
> 
>  
> 
> If one looks back over the many years of CCL usage I cannot think of any
> other occurrences of a journal editor supplying a steady stream of
> references to 'his' journal and I have been reading the list approximately
> since it started. 
> 
>  
> 
> I find it all the more notable when considering that the journal in
question
> only covers computational chemistry in part.
> 
>  
> 
> Occasional pointers to volumes such as the reviews series by Don Boyd were
> entirely appropriate I think, in part since they were a single event and
in
> part because they were completely about the broad subject this list is
about
> and highly valued by the community. 
> 
>  
> 
> This is not to say that some of the topics raised are not interesting,
> indeed they are.  Still, to my reading, Sengen Sun raises a pertinent
point
> that stands apart from his dispute with articles in the journal.  Nor
would
> I either want to see such discussion of the topics squelched, some of it
> does belong here while other topics seem quite a stretch.
> 
>  
> 
> So, while I had not twigged to the issue myself, now that he raised the
> question I think he may have a point about undue highlighting of a journal
> by its editor.
> 
>  
> 
> Dominic Ryan
> 
>  
> 
> -----Original Message-----
>> From: owner-chemistry[A]ccl.net [mailto:owner-chemistry[A]ccl.net] 
> Sent: Thursday, September 28, 2006 8:22 PM
> To: Ryan, M Dominic 
> Subject: CCL: CCL rules
> 
>  
> 
> Sent to CCL by: Sengen Sun [sengensun+/-yahoo.com]
> 
> 
> Dear Professor Eric Scerri,
> 
> 
> In science, there are some basic rules such as
> 
> following logic and using concise words as much as we
> 
> can. These basic rules should make sure that science
> 
> is distinguished from religions, arts, politics, etc.
> 
> In the reality, it is very complicated.
> 
> 
> I am not sure that you are aware of some rules in CCL.
> 
> Although there are no expplicit rules on journal and
> 
> book advertisements, in my philosophy, the following
> 
> rules apply:
> 
> 
> "Commercial software: software sold to anyone for more
> 
> than a cost of packing, shipping and handling. If you
> 
> wish to submit a commercial announcement to the list,
> 
> please respect the following rules:
> 
> ..
> 
> No reposting -- Reposts of software announcements are
> 
> not permitted unless new features/releases become
> 
> available."......
> 
> 
> In my logic, no journals or books are more priviledged
> 
> to be posted here than software programs of
> 
> computational chemistry.
> 
> 
> I don't mean to attack your journal or your book. Your
> 
> book about the Periodic Table looks good to me by the 
> 
> introduction. I am considering to buy one. But rules
> 
> are rules. I always consider what rules to follow or
> 
> what rules to apply to us.
> 
> 
> I did see a few good articles in FOCH, although I have
> 
> disagreements on some others. I apologize for my bad
> 
> emotion when I strongly disagree. I like a recent
> 
> article by Jay A. Labinger (FOCH, 2006, 8(2), 97). The
> 
> first sentence in the Abstract says:
> 
> 
> "The Science Wars have pitted defenders of science
> 
> against those accused of attacking it with the weapons
> 
> of constructivism and relativism."
> 
> 
> I am very surprised that the attackers on science are
> 
> so sttrong - defenders are pitted! Who did it? It is
> 
> lawless, isn't it?
> 
>  
> 
> Regards,
> 
>  
> 
> Sengen
> 
>  
> 
>  
> 
>  
> 
>  
> 
>  
> 
> __________________________________________________
> 
> Do You Yahoo!?
> 
> Tired of spam?  Yahoo! Mail has the best spam protection around 
> 
>
http://mail.yahoo.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://w
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> </head>
> 
> <body lang=3DEN-US link=3Dblue vlink=3Dpurple>
> 
> <div class=3DSection1>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>This is actually an interesting topic and a rare digression from =
> G03
> difficulties. <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>If one looks back over the many years of CCL usage I cannot =
> think of
> any other occurrences of a journal editor supplying a steady stream of
> references to 'his' journal and I have been reading the list =
> approximately since
> it started. <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoNormal><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:10.0pt;
> font-family:"Courier New"'>I find it all the more notable when =
> considering that
> the journal in question only covers computational chemistry in =
> part.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Occasional pointers to volumes such as the reviews series by Don =
> Boyd
> were entirely appropriate I think, in part since they were a single =
> event and
> in part because they were completely about the broad subject this list =
> is about
> and highly valued by the community. <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>This is not to say that some of the topics raised are not =
> interesting,
> indeed they are.&nbsp; Still, to my reading, Sengen Sun raises a =
> pertinent point
> that stands apart from his dispute with articles in the journal.&nbsp; =
> Nor
> would I either want to see such discussion of the topics squelched, some =
> of it
> does belong here while other topics seem quite a =
> stretch.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>So, while I had not twigged to the issue myself, now that he =
> raised the
> question I think he may have a point about undue highlighting of a =
> journal by
> its editor.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Dominic Ryan<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>-----Original Message-----<br>
>> From: owner-chemistry[A]ccl.net [mailto:owner-chemistry[A]ccl.net] <br>
> Sent: Thursday, September 28, 2006 8:22 PM<br>
> To: Ryan, M Dominic <br>
> Subject: CCL: CCL rules</span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Sent to CCL by: Sengen Sun =
> [sengensun+/-yahoo.com]<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Dear Professor Eric Scerri,<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>In science, there are some basic rules such =
> as<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>following logic and using concise words as much as =
> we<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>can. These basic rules should make sure that =
> science<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>is distinguished from religions, arts, politics, =
> etc.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>In the reality, it is very =
> complicated.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I am not sure that you are aware of some rules in =
> CCL.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Although there are no expplicit rules on journal =
> and<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>book advertisements, in my philosophy, the =
> following<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>rules apply:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&quot;Commercial software: software sold to anyone for =
> more<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>than a cost of packing, shipping and handling. If =
> you<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>wish to submit a commercial announcement to the =
> list,<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>please respect the following rules:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>...<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>No reposting -- Reposts of software announcements =
> are<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>not permitted unless new features/releases =
> become<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>available.&quot;......<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>In my logic, no journals or books are more =
> priviledged<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>to be posted here than software programs =
> of<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>computational chemistry.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I don't mean to attack your journal or your book. =
> Your<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>book about the Periodic Table looks good to me by the =
> <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>introduction. I am considering to buy one. But =
> rules<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>are rules. I always consider what rules to follow =
> or<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>what rules to apply to us.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I did see a few good articles in FOCH, although I =
> have<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>disagreements on some others. I apologize for my =
> bad<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>emotion when I strongly disagree. I like a =
> recent<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>article by Jay A. Labinger (FOCH, 2006, 8(2), 97). =
> The<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>first sentence in the Abstract =
> says:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&quot;The Science Wars have pitted defenders of =
> science<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>against those accused of attacking it with the =
> weapons<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>of constructivism and =
> relativism.&quot;<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I am very surprised that the attackers on science =
> are<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>so sttrong - defenders are pitted! Who did it? It =
> is<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>lawless, isn't it?<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Regards,<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Sengen<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>__________________________________________________<o:p></o:p></sp=
> an></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Do You Yahoo!?<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Tired of spam?&nbsp; Yahoo! Mail has the best spam protection =
> around <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>http://mail.yahoo.com<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>-=3D This is automatically added to each message by the mailing =
> script =3D-<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>To recover the email address of the author of the message, =
> please
> change<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>the strange characters on the top line to the [A] sign. You can =
> also<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>look up the X-Original-From: line in the mail =
> header.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>E-mail to subscribers: CHEMISTRY[A]ccl.net or =
> use:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<o:p></o:p></span></font><=
> /p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>E-mail to administrators: CHEMISTRY-REQUEST[A]ccl.net or =
> use<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<o:p></o:p></span></font><=
> /p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&nbsp;&nbsp; =
> &nbsp;&nbsp;&nbsp;http://www.ccl.net/chemistry/sub_unsub.shtml<o:p></o:p>=
> </span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Before posting, check wait time at: =
> http://www.ccl.net<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Conferences: =
> http://server.ccl.net/chemistry/announcements/conferences/<o:p></o:p></sp=
> an></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Search Messages: http://www.ccl.net/htdig&nbsp; (login: ccl, =
> Password:
> search)<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>If your mail bounces from CCL with 5.7.1 error, =
> check:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>RTFI: =
> http://www.ccl.net/chemistry/aboutccl/instructions/<o:p></o:p></span></fo=
> nt></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-=
> +-+-+-+<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> </div>
> 
> </body>
> 
> </html>
> 
> ------=_NextPart_000_003C_01C6E34D.B8E721E0--> 
> 
> 

-- 
Herbert Fruchtl
EaStCHEM Fellow
School of Chemistry
University of St Andrewshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Fri Sep 29 09:00:00 2006
From: "polosan silviu spol68*o*yahoo.com" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL:G: spin-orbit
Message-Id: <-32669-060929061536-17938-Xw92UGia7mZ4AtJGa7vVuA * server.ccl.net>
X-Original-From: polosan silviu <spol68- -yahoo.com>
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Sent to CCL by: polosan silviu [spol68-.-yahoo.com]
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Hello everybody,
   
  If someone can tell me how can I introduce spin-orbit coupling as a distinct option into Gaussian03W.
   
  Thank you
   
  Silviu


Dr. Silviu POLOSAN
Faculty of Engineering, Kyoto Sangyo University, Kyoto 603-8555, Japan
e-mails: polosan*cc.kyoto-su.ac.jp;
         silv*infim.ro
 		
---------------------------------
Talk is cheap. Use Yahoo! Messenger to make PC-to-Phone calls.  Great rates starting at 1¢/min.
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<div>Hello everybody,</div>  <div>&nbsp;</div>  <div>If someone can tell me how can I introduce spin-orbit coupling as a distinct option into Gaussian03W.</div>  <div>&nbsp;</div>  <div>Thank you</div>  <div>&nbsp;</div>  <div>Silviu</div><BR><BR>Dr. Silviu POLOSAN<br>Faculty of Engineering, Kyoto Sangyo University, Kyoto 603-8555, Japan<br>e-mails: polosan*cc.kyoto-su.ac.jp;<br>         silv*infim.ro<p>&#32;
		<hr size=1>Talk is cheap. Use Yahoo! Messenger to make PC-to-Phone calls. <a href="http://us.rd.yahoo.com/mail_us/taglines/postman7/*http://us.rd.yahoo.com/evt=39666/*http://messenger.yahoo.com"> Great rates starting at 1¢/min.
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From owner-chemistry@ccl.net Fri Sep 29 10:41:00 2006
From: "Jim Kress ccl_nospam_-_kressworks.com" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL:G: CCL rules
Message-Id: <-32670-060929101741-14560-U8S5dE6NcecHXrJ3Sk0TsA#,#server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam]_[kressworks.com>
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Date: Fri, 29 Sep 2006 10:17:14 -0400
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Sent to CCL by: "Jim Kress" [ccl_nospam..kressworks.com]
OK.  I'll bite.  What is "FOCH" and how do I access it?

Jim 

> -----Original Message-----
> From: Dominic Ryan dominic.ryan[*]comcast.net 
> [mailto:owner-chemistry . ccl.net] 
> Sent: Thursday, September 28, 2006 11:14 PM
> To: Kress, Jim 
> Subject: CCL:G: CCL rules
> 
> Sent to CCL by: "Dominic Ryan" [dominic.ryan . comcast.net] 
> This is a multi-part message in MIME format.
> 
> ------=_NextPart_000_003C_01C6E34D.B8E721E0
> Content-Type: text/plain;
> 	charset="us-ascii"
> Content-Transfer-Encoding: 7bit
> 
> This is actually an interesting topic and a rare digression 
> from G03 difficulties. 
> 
>  
> 
> If one looks back over the many years of CCL usage I cannot 
> think of any other occurrences of a journal editor supplying 
> a steady stream of references to 'his' journal and I have 
> been reading the list approximately since it started. 
> 
>  
> 
> I find it all the more notable when considering that the 
> journal in question only covers computational chemistry in part.
> 
>  
> 
> Occasional pointers to volumes such as the reviews series by 
> Don Boyd were entirely appropriate I think, in part since 
> they were a single event and in part because they were 
> completely about the broad subject this list is about and 
> highly valued by the community. 
> 
>  
> 
> This is not to say that some of the topics raised are not 
> interesting, indeed they are.  Still, to my reading, Sengen 
> Sun raises a pertinent point that stands apart from his 
> dispute with articles in the journal.  Nor would I either 
> want to see such discussion of the topics squelched, some of 
> it does belong here while other topics seem quite a stretch.
> 
>  
> 
> So, while I had not twigged to the issue myself, now that he 
> raised the question I think he may have a point about undue 
> highlighting of a journal by its editor.
> 
>  
> 
> Dominic Ryan
> 
>  
> 
> -----Original Message-----
> > From: owner-chemistry[A]ccl.net [mailto:owner-chemistry[A]ccl.net]
> Sent: Thursday, September 28, 2006 8:22 PM
> To: Ryan, M Dominic
> Subject: CCL: CCL rules
> 
>  
> 
> Sent to CCL by: Sengen Sun [sengensun+/-yahoo.com]
> 
> > 
> 
> Dear Professor Eric Scerri,
> 
> > 
> 
> In science, there are some basic rules such as
> 
> following logic and using concise words as much as we
> 
> can. These basic rules should make sure that science
> 
> is distinguished from religions, arts, politics, etc.
> 
> In the reality, it is very complicated.
> 
> > 
> 
> I am not sure that you are aware of some rules in CCL.
> 
> Although there are no expplicit rules on journal and
> 
> book advertisements, in my philosophy, the following
> 
> rules apply:
> 
> > 
> 
> "Commercial software: software sold to anyone for more
> 
> than a cost of packing, shipping and handling. If you
> 
> wish to submit a commercial announcement to the list,
> 
> please respect the following rules:
> 
> ..
> 
> No reposting -- Reposts of software announcements are
> 
> not permitted unless new features/releases become
> 
> available."......
> 
> > 
> 
> In my logic, no journals or books are more priviledged
> 
> to be posted here than software programs of
> 
> computational chemistry.
> 
> > 
> 
> I don't mean to attack your journal or your book. Your
> 
> book about the Periodic Table looks good to me by the 
> 
> introduction. I am considering to buy one. But rules
> 
> are rules. I always consider what rules to follow or
> 
> what rules to apply to us.
> 
> > 
> 
> I did see a few good articles in FOCH, although I have
> 
> disagreements on some others. I apologize for my bad
> 
> emotion when I strongly disagree. I like a recent
> 
> article by Jay A. Labinger (FOCH, 2006, 8(2), 97). The
> 
> first sentence in the Abstract says:
> 
> > 
> 
> "The Science Wars have pitted defenders of science
> 
> against those accused of attacking it with the weapons
> 
> of constructivism and relativism."
> 
> > 
> 
> I am very surprised that the attackers on science are
> 
> so sttrong - defenders are pitted! Who did it? It is
> 
> lawless, isn't it?
> 
>  
> 
> Regards,
> 
>  
> 
> Sengen
> 
>  
> 
>  
> 
>  
> 
>  
> 
>  
> 
> __________________________________________________
> 
> Do You Yahoo!?
> 
> Tired of spam?  Yahoo! Mail has the best spam protection around 
> 
> http://mail.yahoo.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_m
essagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammer
s.txt------=_NextPart_000_003C_> 01C6E34D.B8E721E0
> Content-Type: text/html;
> 	charset="us-ascii"
> Content-Transfer-Encoding: quoted-printable
> 
> <html xmlns:v=3D"urn:schemas-microsoft-com:vml" = 
> xmlns:o=3D"urn:schemas-microsoft-com:office:office" = 
> xmlns:w=3D"urn:schemas-microsoft-com:office:word" = 
> xmlns=3D"http://www.w3.org/TR/REC-html40">
> 
> <head>
> <META HTTP-EQUIV=3D"Content-Type" CONTENT=3D"text/html; = 
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> 
> <body lang=3DEN-US link=3Dblue vlink=3Dpurple>
> 
> <div class=3DSection1>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>This is actually an interesting topic and a rare 
> digression from =
> G03
> difficulties. <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>If one looks back over the many years of CCL usage I 
> cannot = think of any other occurrences of a journal editor 
> supplying a steady stream of references to 'his' journal and 
> I have been reading the list = approximately since it 
> started. <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoNormal><font size=3D2 face=3D"Courier 
> New"><span = style=3D'font-size:10.0pt; font-family:"Courier 
> New"'>I find it all the more notable when = considering that 
> the journal in question only covers computational chemistry 
> in = part.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Occasional pointers to volumes such as the reviews 
> series by Don = Boyd were entirely appropriate I think, in 
> part since they were a single = event and in part because 
> they were completely about the broad subject this list = is 
> about and highly valued by the community. 
> <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>This is not to say that some of the topics raised are 
> not = interesting, indeed they are.&nbsp; Still, to my 
> reading, Sengen Sun raises a = pertinent point that stands 
> apart from his dispute with articles in the journal.&nbsp; = 
> Nor would I either want to see such discussion of the topics 
> squelched, some = of it does belong here while other topics 
> seem quite a = stretch.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>So, while I had not twigged to the issue myself, now 
> that he = raised the question I think he may have a point 
> about undue highlighting of a = journal by its 
> editor.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Dominic Ryan<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>-----Original Message-----<br>
> > From: owner-chemistry[A]ccl.net [mailto:owner-chemistry[A]ccl.net] 
> > <br>
> Sent: Thursday, September 28, 2006 8:22 PM<br>
> To: Ryan, M Dominic <br>
> Subject: CCL: CCL rules</span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Sent to CCL by: Sengen Sun =
> [sengensun+/-yahoo.com]<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Dear Professor Eric Scerri,<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>In science, there are some basic rules such = 
> as<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>following logic and using concise words as much as = 
> we<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>can. These basic rules should make sure that = 
> science<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>is distinguished from religions, arts, politics, = 
> etc.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>In the reality, it is very =
> complicated.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I am not sure that you are aware of some rules in = 
> CCL.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>Although there are no expplicit rules on journal = 
> and<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>book advertisements, in my philosophy, the = 
> following<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>rules apply:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&quot;Commercial software: software sold to anyone 
> for = more<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>than a cost of packing, shipping and handling. If = 
> you<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>wish to submit a commercial announcement to the = 
> list,<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>please respect the following 
> rules:<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>...<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>No reposting -- Reposts of software announcements = 
> are<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>not permitted unless new features/releases = 
> become<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>available.&quot;......<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>In my logic, no journals or books are more = 
> priviledged<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>to be posted here than software programs = 
> of<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>computational chemistry.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I don't mean to attack your journal or your book. = 
> Your<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>book about the Periodic Table looks good to me by the 
> = <o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>introduction. I am considering to buy one. But = 
> rules<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>are rules. I always consider what rules to follow = 
> or<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>what rules to apply to us.<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I did see a few good articles in FOCH, although I = 
> have<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>disagreements on some others. I apologize for my = 
> bad<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>emotion when I strongly disagree. I like a = 
> recent<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>article by Jay A. Labinger (FOCH, 2006, 8(2), 97). = 
> The<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>first sentence in the Abstract = 
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> 
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> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>&quot;The Science Wars have pitted defenders of = 
> science<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>against those accused of attacking it with the = 
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> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>of constructivism and =
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> 
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> style=3D'font-size:
> 10.0pt'>&gt;<o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>I am very surprised that the attackers on science = 
> are<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>so sttrong - defenders are pitted! Who did it? It = 
> is<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'>lawless, isn't it?<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
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> style=3D'font-size:
> 10.0pt'>Regards,<o:p></o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
> 10.0pt'><o:p>&nbsp;</o:p></span></font></p>
> 
> <p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
> style=3D'font-size:
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From owner-chemistry@ccl.net Fri Sep 29 11:16:00 2006
From: "Georg Lefkidis lefkidis _ physik.uni-kl.de" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL:G: AW: G: spin-orbit
Message-Id: <-32671-060929104942-1429-8JEhQrscR1FaR/YPzFvZDQ{=}server.ccl.net>
X-Original-From: "Georg Lefkidis" <lefkidis-#-physik.uni-kl.de>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
	charset="iso-8859-1"
Date: Fri, 29 Sep 2006 16:05:30 +0200
MIME-Version: 1.0


Sent to CCL by: "Georg Lefkidis" [lefkidis-x-physik.uni-kl.de]
Dear Silviu,

spin-orbit coupling is very poorly implemented in Gaussian03 (if at all!!).
You need to do one averaged CAS calculation, and then choose out of result
the two roots that are of interest, which you will then state-interact to
get SOC. However, you cannot have determinants with different spin
projections interact (since they cannot come from the same CAS calculation)
so in theory only the z-component is computed. In other words there is no
spin-mixing capability (at least until revision B), and the energy
splittings are incomplete which makes the whole calculation completely
useless.... If you still want to try it, then do a CAS calculation with the
spin option i.e., CAS(a,b,spin) and then at the end of your file leave a
blank line, and enter two numbers which indicate the roots that you want to
interact. Also note that although you will be making a stateaverage
calculation (same as CAS(a,b,stateaverage)) you can NOT enter weights for
other roots than the ones you let interact.  So if you have any energy
crossings during the convergence procedure (or degenerate states which need
to be accounted for together), you can forget it as well...

I hope that in the future releases of Gaussian (which I consider a very
strong programm in calculating difficult molecules) spin-orbit interaction
will be truly implemented.

Cheers
Georg




---------------------------------------------------------------
Dr. Georg Lefkidis
E-mail:lefkidis+/-physik.uni-kl.de   University of Kaiserslautern
Tel. +49 631 205 3207              Department of Physics
Fax: +49 631 205 3907              PO Box 3049
                                   67653 Kaiserslautern
                                   Germany
---------------------------------------------------------------


> -----Ursprüngliche Nachricht-----
> Von: owner-chemistry+/-ccl.net [mailto:owner-chemistry+/-ccl.net]
> Gesendet: Freitag, 29. September 2006 15:16
> An: Lefkidis, Georg 
> Betreff: CCL:G: spin-orbit
>
>
> Sent to CCL by: polosan silviu [spol68-.-yahoo.com]
> --0-1166283630-1159521321=:60568
> Content-Type: text/plain; charset=iso-8859-1
> Content-Transfer-Encoding: 8bit
>
> Hello everybody,
>
>   If someone can tell me how can I introduce spin-orbit coupling
> as a distinct option into Gaussian03W.
>
>   Thank you
>
>   Silviu
>
>
> Dr. Silviu POLOSAN
> Faculty of Engineering, Kyoto Sangyo University, Kyoto 603-8555, Japan
> e-mails: polosan++cc.kyoto-su.ac.jp;
>          silv++infim.ro
>
> ---------------------------------
> Talk is cheap. Use Yahoo! Messenger to make PC-to-Phone calls.
> Great rates starting at 1¢/min.
> --0-1166283630-1159521321=:60568
> Content-Type: text/html; charset=iso-8859-1
> Content-Transfer-Encoding: 8bit
>
> <div>Hello everybody,</div>  <div>&nbsp;</div>  <div>If someone
> can tell me how can I introduce spin-orbit coupling as a distinct
> option into Gaussian03W.</div>  <div>&nbsp;</div>  <div>Thank
> you</div>  <div>&nbsp;</div>  <div>Silviu</div><BR><BR>Dr. Silviu
> POLOSAN<br>Faculty of Engineering, Kyoto Sangyo University, Kyoto
> 603-8555, Japan<br>e-mails: polosan++cc.kyoto-su.ac.jp;<br>
>   silv++infim.ro<p>&#32;
> 		<hr size=1>Talk is cheap. Use Yahoo! Messenger to
> make PC-to-Phone calls. <a
> href="http://us.rd.yahoo.com/mail_us/taglines/postman7/*http://us.
> rd.yahoo.com/evt=39666/*http://messenger.yahoo.com"> Great rates
> starting at 1¢/min.
> --0-1166283630-1159521321=:60568-->
>
>
> --
> No virus found in this incoming message.
> Checked by AVG Free Edition.
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No virus found in this outgoing message.
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From owner-chemistry@ccl.net Fri Sep 29 11:50:00 2006
From: "Adlane sayede adlane.sayede*o*gmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: scrf calculation with Gaussian 03
Message-Id: <-32672-060929110904-10551-r/QrF3YEqxwUle6vJ3GFsg++server.ccl.net>
X-Original-From: "Adlane sayede" <adlane.sayede[#]gmail.com>
Content-Type: multipart/alternative; 
	boundary="----=_Part_10471_28388407.1159542524763"
Date: Fri, 29 Sep 2006 17:08:44 +0200
MIME-Version: 1.0


Sent to CCL by: "Adlane sayede" [adlane.sayede]_[gmail.com]
------=_Part_10471_28388407.1159542524763
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Hello everybody,
I am doing PCM calculation with Gaussian 03 and I get the following message
:

AdVTs1: ISph=15347 is engulfed by JSph=15350 but Ae(15347) is not yet zero!

 Error termination via Lnk1e in /usr/oem/g03_D02/g03/l301.exe at Fri Sep 29
14:48:24 2006.

somebody have already  meet this kind of problems????

Thank you in advance!!!!

Here is keyword that I used  :

# opt b3lyp/6-31 scrf=(solvent=water) geom=connectivity

------=_Part_10471_28388407.1159542524763
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Hello everybody, &nbsp;<br>I am doing PCM calculation with Gaussian 03 and I get the following message : &nbsp;<br>&nbsp; <br>AdVTs1: ISph=15347 is engulfed by JSph=15350 but Ae(15347) is not yet zero! &nbsp;<br>&nbsp;Error termination via Lnk1e in /usr/oem/g03_D02/g03/l301.exe at Fri Sep 29 14:48:24 2006.&nbsp; &nbsp;
<br>&nbsp; <br>somebody have already&nbsp; meet this kind of problems???? &nbsp;<br>&nbsp; <br>Thank you in advance!!!!&nbsp; &nbsp;<br>&nbsp; &nbsp;<br>Here is keyword that I used&nbsp; : &nbsp;<br>&nbsp; <br># opt b3lyp/6-31 scrf=(solvent=water) geom=connectivity &nbsp;<br><br>

------=_Part_10471_28388407.1159542524763--


From owner-chemistry@ccl.net Fri Sep 29 12:41:00 2006
From: "Mary Veronica O Connor moconnor++westliberty.edu" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: Training set for force field parameters for Fe
Message-Id: <-32673-060929105900-7996-B86S2//H1WHzFDNfxZFKRQ|,|server.ccl.net>
X-Original-From: "Mary Veronica O Connor" <moconnor-,-westliberty.edu>
Date: Fri, 29 Sep 2006 10:58:59 -0400


Sent to CCL by: "Mary Veronica O Connor" [moconnor(_)westliberty.edu]
Hello, CCLers:

    Can anyone suggest a training sey of simple organo-iron molecules that would be suitable for DFT calculations to generate forcefield parameters? Heme itself is just too big. Thanks,
Mary


From owner-chemistry@ccl.net Fri Sep 29 13:24:00 2006
From: "Andrew Slupe andrew.slupe:+:boisetechnology.org" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 03 Interface
Message-Id: <-32674-060929131347-5989-rIiCCnFuDsqIIdIWZd4AHQ^_^server.ccl.net>
X-Original-From: "Andrew  Slupe" <andrew.slupe=boisetechnology.org>
Date: Fri, 29 Sep 2006 13:13:47 -0400


Sent to CCL by: "Andrew  Slupe" [andrew.slupe##boisetechnology.org]
I am currently trying to determine which program will serve as an interface for submitting jobs to Gaussian 03.  Under consideration are Chem3D, HyperChem, GaussView, and Spartan.  It is hoped that the interface program will be able to perform a 'good' conformational distribution analysis and provide initial semi-empirical gas-phase energy minimization calculations. 
It is also hoped that the interface program will be able to submit a structure to Gaussian for further optimization and solvation energy calculations.  The end goal of the study is to investigate the theoretical partitioning behavior of a number of compounds in a multisolvent, mixed phase system using the solvation energy results from Gaussian 03.  Any and all thoughts, suggestions, or opinions from the CCL community at large would be greatly appreciated.  Thank you all very much for your time,

Andrew Slupe
Andrew.Slupe[*]boisetechnology.org


From owner-chemistry@ccl.net Fri Sep 29 15:58:00 2006
From: "Guosheng Wu wu_guosheng2002]![yahoo.com" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL: Database for water-alkane partition coefficients?
Message-Id: <-32675-060929155351-9556-xjUqeC0xr8vFPkBEAFwdpg-#-server.ccl.net>
X-Original-From: Guosheng Wu <wu_guosheng2002^-^yahoo.com>
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Date: Fri, 29 Sep 2006 12:53:22 -0700 (PDT)
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Sent to CCL by: Guosheng Wu [wu_guosheng2002 : yahoo.com]
Dear listers,

I wonder if you know there is any database for experimental water-alkane partition coefficients. 
The quality and size(1000+ prefered) of the data is critical, and the alkane can be of any
saturated hydrocarbons (such as hexadecane) as long as it's all the same alkane.

> From some quick literature search, I only found several papers containing such data, but they are
usually no more than a few hundred of molecules, and do not have electronical format of molecule
files. 

Any information on literature or commerical package will be appreciated.

Thanks a lot,
Guosheng Wu

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