From owner-chemistry@ccl.net Mon Sep 25 08:11:01 2006
From: "Rzepa, Henry h.rzepa-$-imperial.ac.uk" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL: Queue Systems for Linux PC Cluster
Message-Id: <-32610-060925064653-25236-23DHtfsdS4rk8aDhoEzzpg*o*server.ccl.net>
X-Original-From: "Rzepa, Henry" <h.rzepa++imperial.ac.uk>
Content-Type: text/plain; charset="us-ascii"
Date: Mon, 25 Sep 2006 10:25:51 +0100
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Sent to CCL by: "Rzepa, Henry" [h.rzepa,,imperial.ac.uk]

We have been very impressed by  Condor, running in conjunction with a
simple php/MySQL system to control the files and output via a web
interface (no command line needed at any stage!) 

This is part of a system which reboots our teaching machines into  Linux
at night, and into Windows in the morning (something which was non 
trivial to achieve for a large room full of computers.  Details of this 
supplied upon request). 

It also will shortly integrate into our  DSpace digital repository for 
longer term storage.  For this purpose, eg  an ab initio geometry is
converted into both  CML and InChI identifiers as part of the
workflow of the system.  

We hope to write it all up as a published article shortly. 
-- 

Henry Rzepa. 
+44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs#mac.com (iChat)
 http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7  2AZ, UK. 

(Voracious anti-spam filter in operation for received email.
If expected reply not received, please phone/fax).


From owner-chemistry@ccl.net Mon Sep 25 09:31:00 2006
From: "Arun Prasad Pandurangan arunprasa.p*|*gmail.com" <owner-chemistry a server.ccl.net>
To: CCL
Subject: CCL: How to conver z-matrix to cartesian coordiantes
Message-Id: <-32611-060925034727-8493-li7lbh5Rf+Av0laT7yrj3A a server.ccl.net>
X-Original-From: "Arun  Prasad Pandurangan" <arunprasa.p * gmail.com>
Date: Mon, 25 Sep 2006 03:47:27 -0400


Sent to CCL by: "Arun  Prasad Pandurangan" [arunprasa.p!=!gmail.com]
Hello everybody,

Do we have any general equation to convert a z-matrix representation to a catesian coordiante representation. Thank you in advance.

with best regards,
Arun Prasad


From owner-chemistry@ccl.net Mon Sep 25 10:19:00 2006
From: "John Hearns john.hearns.:.streamline-computing.com" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL: Queue Systems for Linux PC Cluster
Message-Id: <-32612-060925100715-29873-fxyu/Hyw8I7JxCpQm+1ALQ-.-server.ccl.net>
X-Original-From: John Hearns <john.hearns:+:streamline-computing.com>
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Date: Mon, 25 Sep 2006 15:06:50 +0100
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Sent to CCL by: John Hearns [john.hearns[*]streamline-computing.com]
Sidney Ramos Santana santanasidney _ yahoo.com.br wrote:

> 
> So, what is the best Queue Systems for a Linux PC Cluster?
> 
I would like to put in a good mention for Sun Gridengine
http://gridengine.sunsource.net/

There's a good user community, and we support many clusters running SGE 
for chemistry applications  (PBS also, so nothing wrong with PBS too).

SGE is free to use, and quite easy to install.



-- 
      John Hearns
      Senior HPC Engineer
      Streamline Computing,
      The Innovation Centre, Warwick Technology Park,
      Gallows Hill, Warwick CV34 6UW
      Office: 01926 623130 Mobile: 07841 231235


From owner-chemistry@ccl.net Mon Sep 25 10:57:00 2006
From: "Jim Kress ccl_nospam]![kressworks.com" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: How to conver z-matrix to cartesian coordiantes
Message-Id: <-32613-060925101246-30294-EsrbTOuQoObhzitdoXSUTg|server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam##kressworks.com>
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Date: Mon, 25 Sep 2006 10:12:04 -0400
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Sent to CCL by: "Jim Kress" [ccl_nospam(a)kressworks.com]
This topic was discussed in EXCRUCIATING DETAIL LAST WEEK.  I suggest you
search the archives before posting questions to the list.

Jim

> -----Original Message-----
> From: Arun Prasad Pandurangan arunprasa.p*|*gmail.com 
> [mailto:owner-chemistry . ccl.net] 
> Sent: Monday, September 25, 2006 9:43 AM
> To: Kress, Jim 
> Subject: CCL: How to conver z-matrix to cartesian coordiantes
> 
> Sent to CCL by: "Arun  Prasad Pandurangan" 
> [arunprasa.p!=!gmail.com] Hello everybody,
> 
> Do we have any general equation to convert a z-matrix 
> representation to a catesian coordiante representation. Thank 
> you in advance.
> 
> with best regards,
> Arun Prasad
> 
> 
> 
> -= This is automatically added to each message by the mailing 
> script =- To recover the email address of the author of the 
> message, please change the strange characters on the top line 
> to the  .  sign. You can also look up the X-Original-From: line 
> in the mail header.> Conferences: 
> http://server.ccl.net/chemistry/announcements/conferences/
> 
> Search Messages: http://www.ccl.net/htdig  (login: ccl, 
> Password: search)> 
> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
> -+-+-+-+-+
> 
> 
> 
> 
>


From owner-chemistry@ccl.net Mon Sep 25 12:16:01 2006
From: "Gustavo Seabra gustavo.seabra * gmail.com" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL:G: HOMO-LUMO energy gap for cation radical
Message-Id: <-32614-060925110557-909-ZdXMSSfp7aPmcudTjUCBFg|*|server.ccl.net>
X-Original-From: "Gustavo Seabra" <gustavo.seabra{}gmail.com>
Content-Disposition: inline
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Date: Mon, 25 Sep 2006 10:07:17 -0400
MIME-Version: 1.0


Sent to CCL by: "Gustavo Seabra" [gustavo.seabra::gmail.com]
Hi Agalya,

How did you run those calculations? (keywords?) Are you explictly
asking for unrestricted calculations for all systems? (UHF, UMP2,
etc.)

Gustavo.

On 9/24/06, Agalya G agalya81,+,gmail.com <owner-chemistry]-[ccl.net> wrote:
> Sent to CCL by: "Agalya  G" [agalya81#%#gmail.com]
> Dear CCL users,
>
> In my previous message i made typing mistakes.
>
> Kindly answer for this question.
>
> I have a querry regarding HOMO-LUMO gap for cation radical system.
>
> I have performed calculations for neutral, cation radical and dication systems.
>
> 1) For neutral system, I used ( Charge=0 and spin multiplicity=1)
>
> 2) For cation radical system, I used ( Charge=+1 and spin multiplicity=2)
>
> 3) For dication, I used (charge=+2 and spin multiplicity=1)
>
> For neutal and dication systems, in gaussian03 program, it gives Occupied and Virtual orbital energies with alpha spin.
>
> For cation radical system, it gives occupied and unoccupied orbital energies for both alpha and beta spins.
>
> My querry is, how to compare HOMO-LUMO energy gaps between these systems.
>
> How to get HOMO-LUMO gap for cation radical system, in case i want to compare this value with HOMO-LUMO energy gap with neutral and dication systems.
>
> Kindly give me some suggestions.
>
> With Regards,
> Agalya


From owner-chemistry@ccl.net Mon Sep 25 12:50:00 2006
From: "Young Leh youngleh : gmail.com" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL:G: HOMO-LUMO Gap Calculation using Gaussian
Message-Id: <-32615-060925122127-24770-FdeTEabSUI0c6gme4nr9KQ(-)server.ccl.net>
X-Original-From: "Young  Leh" <youngleh*|*gmail.com>
Date: Mon, 25 Sep 2006 12:21:26 -0400


Sent to CCL by: "Young  Leh" [youngleh(a)gmail.com]
Dear CCLer,

Could somebody please kindly direct me on how to calculate HOMO-LUMO energy gap using Gaussian?

Thank you and have a great day.

Young Leh


From owner-chemistry@ccl.net Mon Sep 25 17:07:01 2006
From: "Osman Guner oguner[-]turquoisecons.com" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL: Bob Pearlman receiving award
Message-Id: <-32616-060925104605-18392-ixkCTrP3PoL0qHNzRisrCw{=}server.ccl.net>
X-Original-From: "Osman Guner" <oguner-#-turquoisecons.com>
Content-Type: multipart/alternative;
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Date: Mon, 25 Sep 2006 06:46:04 -0700
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Sent to CCL by: "Osman Guner" [oguner+*+turquoisecons.com]

This is a multi-part message in MIME format.

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Posted on behalf of Guenter Grether, CINF Awards Chair=85

=20

Robert S. Pearlman, the Coulter R. Sublett Regents Chair in Pharmacy and
Director of Laboratory for the Development of Computer-Assisted Drug
Discovery Software at the University of Texas at Austin, is named to =
receive
the 2007 Herman Skolnik Award.  This award is given by the Chemical
Information Division of the American Chemical Society in recognition of
outstanding contributions to and achievements in the theory and practice =
of
chemical information science.  The award ceremony will be held at the
American Chemical Society National Meeting at Boston in September of =
2007.

=20

Dr. Pearlman is best known for developing CONCORD, a tool for conversion =
of
2D connection tables into 3D structures.  Availability of CONCORD =
triggered
the development of several 3D searching and pharmacophore perception
technologies that revolutionized the computer-aided drug design =
capabilities
in the pharmaceutical and biotechnology industries.  His more recent =
work
includes development of computer-aided design tools for the medicinal
chemists and computational chemists.  He is still actively pursuing
innovative research in the area of cheminformatics including software =
for
analysis and enumeration of tautomers, stereomers, as well as software =
for
the medicinal chemists for visualization and design of new chemical
entities.  Dr Pearlman founded Optive Research, Inc. in 2003 to continue
developing software platform and computational tools for research =
chemists.

Optive Research was acquired by Tripos Inc. in 2005.  Dr. Pearlman =
continues
his research and teaching at the University of Texas at Austin.

=20

Guenter Grethe

Chair, CINF Award Committee

=20

---

Osman F, G=FCner, PhD

Principal, Turquoise Consulting

oguner~~turquoisecons.com=20

http://www.turquoisecons.com=20

Skype: turquoisecons

=20

=20


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<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Posted on behalf of Guenter Grether, CINF Awards =
Chair&#8230;<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Robert S. Pearlman, =
the
Coulter R. Sublett Regents Chair in Pharmacy and Director of Laboratory =
for the
Development of Computer-Assisted Drug Discovery Software at the =
<st1:PlaceType
w:st=3D"on">University</st1:PlaceType> of <st1:PlaceName =
w:st=3D"on">Texas</st1:PlaceName>
at <st1:City w:st=3D"on"><st1:place =
w:st=3D"on">Austin</st1:place></st1:City>, is
named to receive the 2007 Herman Skolnik Award.=A0 This award is given =
by the
Chemical Information Division of the American Chemical Society in =
recognition
of outstanding contributions to and achievements in the theory and =
practice of
chemical information science.=A0 The award ceremony will be held at the =
American
Chemical Society National Meeting at <st1:City w:st=3D"on"><st1:place =
w:st=3D"on">Boston</st1:place></st1:City>
in September of 2007.<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'>=A0<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Dr. Pearlman is =
best known
for developing <st1:City w:st=3D"on"><st1:place =
w:st=3D"on">CONCORD</st1:place></st1:City>,
a tool for conversion of 2D connection tables into 3D structures.=A0 =
Availability
of <st1:City w:st=3D"on"><st1:place =
w:st=3D"on">CONCORD</st1:place></st1:City>
triggered the development of several 3D searching and pharmacophore =
perception
technologies that revolutionized the computer-aided drug design =
capabilities in
the pharmaceutical and biotechnology industries.=A0 His more recent work =
includes
development of computer-aided design tools for the medicinal chemists =
and
computational chemists.=A0 He is still actively pursuing innovative =
research in
the area of cheminformatics including software for analysis and =
enumeration of
tautomers, stereomers, as well as software for the medicinal chemists =
for
visualization and design of new chemical entities.=A0 Dr Pearlman =
founded Optive
Research, Inc. in 2003 to continue developing software platform and
computational tools for research chemists.<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Optive Research was =
acquired
by Tripos Inc. in 2005.=A0 Dr. Pearlman continues his research and =
teaching at
the <st1:PlaceType w:st=3D"on">University</st1:PlaceType> of =
<st1:PlaceName
w:st=3D"on">Texas</st1:PlaceName> at <st1:City w:st=3D"on"><st1:place =
w:st=3D"on">Austin</st1:place></st1:City>.<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier =
New"'>=A0<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Guenter =
Grethe<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D2 =
face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-family:"Courier New"'>Chair, CINF Award =
Committee<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>---</span></font><o:p></o:p></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Osman F, G=FCner, PhD</span></font><o:p></o:p></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Principal, Turquoise =
Consulting</span></font><o:p></o:p></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><a =
href=3D"mailto:oguner~~turquoisecons.com">oguner~~turquoisecons.com</a>&nbs=
p;</span></font><o:p></o:p></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><a =
href=3D"http://www.turquoisecons.com">http://www.turquoisecons.com</a>&nb=
sp;</span></font><o:p></o:p></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Skype: turquoisecons</span></font><o:p></o:p></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'>&nbsp;</span><o:p></o:p></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'><o:p>&nbsp;</o:p></span></font></p>

</div>

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From owner-chemistry@ccl.net Mon Sep 25 20:20:00 2006
From: "Agalya agalya81_+_gmail.com" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL:G: HOMO-LUMO energy gap for cation radical
Message-Id: <-32617-060925142624-423-i7ceaU76D5Fs4eZDtlP91Q{:}server.ccl.net>
X-Original-From: Agalya <agalya81:gmail.com>
Content-Type: multipart/alternative; 
	boundary="----=_Part_31934_13163170.1159205233650"
Date: Tue, 26 Sep 2006 02:27:13 +0900
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Sent to CCL by: Agalya [agalya81]![gmail.com]
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Dear Gustavo,

I used b3lyp/6-31g* keywords

I dint specify UHF or UMP2 in my calculation. I dint specify any keywords
for unrestricted calculation.

 With Regards,
Agalya


On 9/26/06, Gustavo Seabra gustavo.seabra * gmail.com <
owner-chemistry]^[ccl.net> wrote:
>
> Sent to CCL by: "Gustavo Seabra" [gustavo.seabra::gmail.com]
> Hi Agalya,
>
> How did you run those calculations? (keywords?) Are you explictly
> asking for unrestricted calculations for all systems? (UHF, UMP2,
> etc.)
>
> Gustavo.
>
> On 9/24/06, Agalya G agalya81,+,gmail.com <owner-chemistry|a|ccl.net>
> wrote:
> > Sent to CCL by: "Agalya  G" [agalya81#%#gmail.com]
> > Dear CCL users,
> >
> > In my previous message i made typing mistakes.
> >
> > Kindly answer for this question.
> >
> > I have a querry regarding HOMO-LUMO gap for cation radical system.
> >
> > I have performed calculations for neutral, cation radical and dication
> systems.
> >
> > 1) For neutral system, I used ( Charge=0 and spin multiplicity=1)
> >
> > 2) For cation radical system, I used ( Charge=+1 and spin
> multiplicity=2)
> >
> > 3) For dication, I used (charge=+2 and spin multiplicity=1)
> >
> > For neutal and dication systems, in gaussian03 program, it gives
> Occupied and Virtual orbital energies with alpha spin.
> >
> > For cation radical system, it gives occupied and unoccupied orbital
> energies for both alpha and beta spins.
> >
> > My querry is, how to compare HOMO-LUMO energy gaps between these
> systems.
> >
> > How to get HOMO-LUMO gap for cation radical system, in case i want to
> compare this value with HOMO-LUMO energy gap with neutral and dication
> systems.
> >
> > Kindly give me some suggestions.
> >
> > With Regards,
> > Agalya>
>
>
>

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<div>Dear Gustavo,</div>
<div>&nbsp;</div>
<div>I&nbsp;used b3lyp/6-31g* keywords</div>
<div>&nbsp;</div>
<div>I dint specify&nbsp;UHF or UMP2&nbsp;in my calculation. I dint&nbsp;specify any keywords for unrestricted calculation.&nbsp;</div>
<div>&nbsp;</div>
<div>&nbsp;With Regards,</div>
<div>Agalya<br><br>&nbsp;</div>
<div><span class="gmail_quote">On 9/26/06, <b class="gmail_sendername">Gustavo Seabra gustavo.seabra * <a href="http://gmail.com">gmail.com</a></b> &lt;<a href="mailto:owner-chemistry]^[ccl.net">owner-chemistry]^[ccl.net</a>
&gt; wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Sent to CCL by: &quot;Gustavo Seabra&quot; [gustavo.seabra::gmail.com]<br>Hi Agalya,<br><br>How did you run those calculations? (keywords?) Are you explictly
<br>asking for unrestricted calculations for all systems? (UHF, UMP2,<br>etc.)<br><br>Gustavo.<br><br>On 9/24/06, Agalya G agalya81,+,<a href="http://gmail.com">gmail.com</a> &lt;owner-chemistry|a|ccl.net&gt; wrote:<br>&gt; Sent to CCL by: &quot;Agalya&nbsp;&nbsp;G&quot; [agalya81#%#gmail.com]
<br>&gt; Dear CCL users,<br>&gt;<br>&gt; In my previous message i made typing mistakes.<br>&gt;<br>&gt; Kindly answer for this question.<br>&gt;<br>&gt; I have a querry regarding HOMO-LUMO gap for cation radical system.<br>
&gt;<br>&gt; I have performed calculations for neutral, cation radical and dication systems.<br>&gt;<br>&gt; 1) For neutral system, I used ( Charge=0 and spin multiplicity=1)<br>&gt;<br>&gt; 2) For cation radical system, I used ( Charge=+1 and spin multiplicity=2)
<br>&gt;<br>&gt; 3) For dication, I used (charge=+2 and spin multiplicity=1)<br>&gt;<br>&gt; For neutal and dication systems, in gaussian03 program, it gives Occupied and Virtual orbital energies with alpha spin.<br>&gt;<br>
&gt; For cation radical system, it gives occupied and unoccupied orbital energies for both alpha and beta spins.<br>&gt;<br>&gt; My querry is, how to compare HOMO-LUMO energy gaps between these systems.<br>&gt;<br>&gt; How to get HOMO-LUMO gap for cation radical system, in case i want to compare this value with HOMO-LUMO energy gap with neutral and dication systems.
<br>&gt;<br>&gt; Kindly give me some suggestions.<br>&gt;<br>&gt; With Regards,<br>&gt; Agalya<br><br><br><br<br<br<br<br><br>E-mail to subscribers: <a href="mailto:CHEMISTRY]^[ccl.net">CHEMISTRY]^[ccl.net</a> or use:
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</a><br><br<br><br><br><br></blockquote></div><br>

------=_Part_31934_13163170.1159205233650--


From owner-chemistry@ccl.net Mon Sep 25 21:34:00 2006
From: "Gustavo Seabra gustavo.seabra**gmail.com" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL:G: HOMO-LUMO energy gap for cation radical
Message-Id: <-32618-060925213245-27962-VO93Z7Jiio7C5EJeiE7kTQ() server.ccl.net>
X-Original-From: "Gustavo Seabra" <gustavo.seabra(0)gmail.com>
Content-Disposition: inline
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Date: Mon, 25 Sep 2006 21:32:42 -0400
MIME-Version: 1.0


Sent to CCL by: "Gustavo Seabra" [gustavo.seabra*|*gmail.com]
Hi,

Here's my best guess: Unless you specify it, Gaussian will consider
that you are asking for a closed shell, restricted calculation.
However, in the radical case, Gaussian recognizes it as open-shell,
and automatically turns on the unrestricted calculation, just for this
one. (Gaussian has no idea that you intend to compare these results
with closed-shell calculations...) So, in the end, you actually have
calculatios using two different methods.

I suggest that you run all calculations specifying an unrestricted
hamiltonian. You can probably do that by specifying UB3LYP in
Gaussian.


HTH.

Gustavo.

On 9/25/06, Agalya agalya81_+_gmail.com <owner-chemistry,ccl.net> wrote:
> Sent to CCL by: Agalya [agalya81]![gmail.com]
> ------=_Part_31934_13163170.1159205233650
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> Dear Gustavo,
>
> I used b3lyp/6-31g* keywords
>
> I dint specify UHF or UMP2 in my calculation. I dint specify any keywords
> for unrestricted calculation.
>
>  With Regards,
> Agalya
>
>
> On 9/26/06, Gustavo Seabra gustavo.seabra * gmail.com <
> owner-chemistry..ccl.net> wrote:
> >
> > Sent to CCL by: "Gustavo Seabra" [gustavo.seabra::gmail.com]
> > Hi Agalya,
> >
> > How did you run those calculations? (keywords?) Are you explictly
> > asking for unrestricted calculations for all systems? (UHF, UMP2,
> > etc.)
> >
> > Gustavo.
> >
> > On 9/24/06, Agalya G agalya81,+,gmail.com <owner-chemistry|a|ccl.net>
> > wrote:
> > > Sent to CCL by: "Agalya  G" [agalya81#%#gmail.com]
> > > Dear CCL users,
> > >
> > > In my previous message i made typing mistakes.
> > >
> > > Kindly answer for this question.
> > >
> > > I have a querry regarding HOMO-LUMO gap for cation radical system.
> > >
> > > I have performed calculations for neutral, cation radical and dication
> > systems.
> > >
> > > 1) For neutral system, I used ( Charge=0 and spin multiplicity=1)
> > >
> > > 2) For cation radical system, I used ( Charge=+1 and spin
> > multiplicity=2)
> > >
> > > 3) For dication, I used (charge=+2 and spin multiplicity=1)
> > >
> > > For neutal and dication systems, in gaussian03 program, it gives
> > Occupied and Virtual orbital energies with alpha spin.
> > >
> > > For cation radical system, it gives occupied and unoccupied orbital
> > energies for both alpha and beta spins.
> > >
> > > My querry is, how to compare HOMO-LUMO energy gaps between these
> > systems.
> > >
> > > How to get HOMO-LUMO gap for cation radical system, in case i want to
> > compare this value with HOMO-LUMO energy gap with neutral and dication
> > systems.
> > >
> > > Kindly give me some suggestions.
> > >
> > > With Regards,
> > > Agalya>
> >
> >
> >
>
> ------=_Part_31934_13163170.1159205233650
> Content-Type: text/html; charset=ISO-8859-1
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> <div>Dear Gustavo,</div>
> <div>&nbsp;</div>
> <div>I&nbsp;used b3lyp/6-31g* keywords</div>
> <div>&nbsp;</div>
> <div>I dint specify&nbsp;UHF or UMP2&nbsp;in my calculation. I dint&nbsp;specify any keywords for unrestricted calculation.&nbsp;</div>
> <div>&nbsp;</div>
> <div>&nbsp;With Regards,</div>
> <div>Agalya<br><br>&nbsp;</div>
> <div><span class="gmail_quote">On 9/26/06, <b class="gmail_sendername">Gustavo Seabra gustavo.seabra * <a href="http://gmail.com">gmail.com</a></b> &lt;<a href="mailto:owner-chemistry..ccl.net">owner-chemistry..ccl.net</a>
> &gt; wrote:</span>
> <blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Sent to CCL by: &quot;Gustavo Seabra&quot; [gustavo.seabra::gmail.com]<br>Hi Agalya,<br><br>How did you run those calculations? (keywords?) Are you explictly
> <br>asking for unrestricted calculations for all systems? (UHF, UMP2,<br>etc.)<br><br>Gustavo.<br><br>On 9/24/06, Agalya G agalya81,+,<a href="http://gmail.com">gmail.com</a> &lt;owner-chemistry|a|ccl.net&gt; wrote:<br>&gt; Sent to CCL by: &quot;Agalya&nbsp;&nbsp;G&quot; [agalya81#%#gmail.com]
> <br>&gt; Dear CCL users,<br>&gt;<br>&gt; In my previous message i made typing mistakes.<br>&gt;<br>&gt; Kindly answer for this question.<br>&gt;<br>&gt; I have a querry regarding HOMO-LUMO gap for cation radical system.<br>
> &gt;<br>&gt; I have performed calculations for neutral, cation radical and dication systems.<br>&gt;<br>&gt; 1) For neutral system, I used ( Charge=0 and spin multiplicity=1)<br>&gt;<br>&gt; 2) For cation radical system, I used ( Charge=+1 and spin multiplicity=2)
> <br>&gt;<br>&gt; 3) For dication, I used (charge=+2 and spin multiplicity=1)<br>&gt;<br>&gt; For neutal and dication systems, in gaussian03 program, it gives Occupied and Virtual orbital energies with alpha spin.<br>&gt;<br>
> &gt; For cation radical system, it gives occupied and unoccupied orbital energies for both alpha and beta spins.<br>&gt;<br>&gt; My querry is, how to compare HOMO-LUMO energy gaps between these systems.<br>&gt;<br>&gt; How to get HOMO-LUMO gap for cation radical system, in case i want to compare this value with HOMO-LUMO energy gap with neutral and dication systems.
> <br>&gt;<br>&gt; Kindly give me some suggestions.<br>&gt;<br>&gt; With Regards,<br>&gt; Agalya<br><br><br><br<br<br<br<br><br>E-mail to subscribers: <a href="mailto:CHEMISTRY..ccl.net">CHEMISTRY..ccl.net</a> or use:
> <br>&nbsp;&nbsp;&nbsp;&nbsp; <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br>E-mail to administrators: <a href="mailto:CHEMISTRY-REQUEST..ccl.net">CHEMISTRY-REQUEST..ccl.net</a>
>  or use<br>&nbsp;&nbsp;&nbsp;&nbsp; <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br>Subscribe/Unsubscribe:<br>&nbsp;&nbsp;&nbsp;&nbsp; <a href="http://www.ccl.net/chemistry/sub_unsub.shtml">http://www.ccl.net/chemistry/sub_unsub.shtml
> </a><br><br>Before posting, check wait time at: <a href="http://www.ccl.net">http://www.ccl.net</a><br><br>Job: <a href="http://www.ccl.net/jobs">http://www.ccl.net/jobs</a><br>Conferences: <a href="http://server.ccl.net/chemistry/announcements/conferences/">
> http://server.ccl.net/chemistry/announcements/conferences/</a><br><br>Search Messages: <a href="http://www.ccl.net/htdig">http://www.ccl.net/htdig</a>&nbsp;&nbsp;(login: ccl, Password: search)<br><br<br>&nbsp;&nbsp;&nbsp;&nbsp; <a href="http://www.ccl.net/spammers.txt">http://www.ccl.net/spammers.txt</a><br><br>RTFI: <a href="http://www.ccl.net/chemistry/aboutccl/instructions/">http://www.ccl.net/chemistry/aboutccl/instructions/
> </a><br><br<br><br><br><br></blockquote></div><br>
>
> ------=_Part_31934_13163170.1159205233650--

From owner-chemistry@ccl.net Mon Sep 25 22:08:00 2006
From: "Fenglou Mao fenglou+/-csbl.bmb.uga.edu" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: Queue Systems for Linux PC Cluster
Message-Id: <-32619-060925111543-1478-+2999OuyxCP9hTQkBQ42+w::server.ccl.net>
X-Original-From: "Fenglou Mao" <fenglou=-=csbl.bmb.uga.edu>
Content-Transfer-Encoding: 8bit
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Date: Mon, 25 Sep 2006 09:21:40 -0500 (EST)
MIME-Version: 1.0


Sent to CCL by: "Fenglou Mao" [fenglou() csbl.bmb.uga.edu]

We are using Sun Grid Engine, it is easy to install and easy to use,
compared with PBS, it is easier. One more important reason, in our system
PBS can only submit ~95% the jobs if you submit thousands of jobs by using
script, but Sun Grid Engine can do all.

> Sent to CCL by: "Rzepa, Henry" [h.rzepa,,imperial.ac.uk]
>
> We have been very impressed by  Condor, running in conjunction with a
> simple php/MySQL system to control the files and output via a web
> interface (no command line needed at any stage!)
>
> This is part of a system which reboots our teaching machines into  Linux
> at night, and into Windows in the morning (something which was non
> trivial to achieve for a large room full of computers.  Details of this
> supplied upon request).
>
> It also will shortly integrate into our  DSpace digital repository for
> longer term storage.  For this purpose, eg  an ab initio geometry is
> converted into both  CML and InChI identifiers as part of the
> workflow of the system.
>
> We hope to write it all up as a published article shortly.
> --
>
> Henry Rzepa.
> +44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs*_*mac.com
> (iChat)
>  http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London,
> SW7  2AZ, UK.
>
> (Voracious anti-spam filter in operation for received email.
> If expected reply not received, please phone/fax).>
>
>
>


From owner-chemistry@ccl.net Mon Sep 25 23:44:00 2006
From: "Soren Eustis soren]![jhu.edu" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL:G: HOMO-LUMO energy gap for cation radical
Message-Id: <-32620-060925220533-15399-c6ioyNUdbtCKRcbcEjUptw[-]server.ccl.net>
X-Original-From: "Soren Eustis" <soren-x-jhu.edu>
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	charset="us-ascii"
Date: Mon, 25 Sep 2006 21:03:30 -0400
MIME-Version: 1.0


Sent to CCL by: "Soren Eustis" [soren-#-jhu.edu]


This should be as simple as doing an optimization for each species and
opening the result file, then go into the MO Editor (edit --> MOs (in
gaussview)) and reading the energy values for the HOMO and LUMO.  
-----Original Message-----
> From: owner-chemistry]=[ccl.net [mailto:owner-chemistry]=[ccl.net] 
Sent: Monday, September 25, 2006 8:37 PM
To: Eustis, Soren 
Subject: CCL:G: HOMO-LUMO energy gap for cation radical

Sent to CCL by: Agalya [agalya81]![gmail.com]
------=_Part_31934_13163170.1159205233650
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Dear Gustavo,

I used b3lyp/6-31g* keywords

I dint specify UHF or UMP2 in my calculation. I dint specify any keywords
for unrestricted calculation.

 With Regards,
Agalya


On 9/26/06, Gustavo Seabra gustavo.seabra * gmail.com <
owner-chemistry..ccl.net> wrote:
>
> Sent to CCL by: "Gustavo Seabra" [gustavo.seabra::gmail.com]
> Hi Agalya,
>
> How did you run those calculations? (keywords?) Are you explictly
> asking for unrestricted calculations for all systems? (UHF, UMP2,
> etc.)
>
> Gustavo.
>
> On 9/24/06, Agalya G agalya81,+,gmail.com <owner-chemistry|a|ccl.net>
> wrote:
> > Sent to CCL by: "Agalya  G" [agalya81#%#gmail.com]
> > Dear CCL users,
> >
> > In my previous message i made typing mistakes.
> >
> > Kindly answer for this question.
> >
> > I have a querry regarding HOMO-LUMO gap for cation radical system.
> >
> > I have performed calculations for neutral, cation radical and dication
> systems.
> >
> > 1) For neutral system, I used ( Charge=0 and spin multiplicity=1)
> >
> > 2) For cation radical system, I used ( Charge=+1 and spin
> multiplicity=2)
> >
> > 3) For dication, I used (charge=+2 and spin multiplicity=1)
> >
> > For neutal and dication systems, in gaussian03 program, it gives
> Occupied and Virtual orbital energies with alpha spin.
> >
> > For cation radical system, it gives occupied and unoccupied orbital
> energies for both alpha and beta spins.
> >
> > My querry is, how to compare HOMO-LUMO energy gaps between these
> systems.
> >
> > How to get HOMO-LUMO gap for cation radical system, in case i want to
> compare this value with HOMO-LUMO energy gap with neutral and dication
> systems.
> >
> > Kindly give me some suggestions.
> >
> > With Regards,
> > Agalya>
>
>
>

------=_Part_31934_13163170.1159205233650
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

<div>Dear Gustavo,</div>
<div>&nbsp;</div>
<div>I&nbsp;used b3lyp/6-31g* keywords</div>
<div>&nbsp;</div>
<div>I dint specify&nbsp;UHF or UMP2&nbsp;in my calculation. I
dint&nbsp;specify any keywords for unrestricted calculation.&nbsp;</div>
<div>&nbsp;</div>
<div>&nbsp;With Regards,</div>
<div>Agalya<br><br>&nbsp;</div>
<div><span class="gmail_quote">On 9/26/06, <b
class="gmail_sendername">Gustavo Seabra gustavo.seabra * <a
href="http://gmail.com">gmail.com</a></b> &lt;<a
href="mailto:owner-chemistry..ccl.net">owner-chemistry..ccl.net</a>
&gt; wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px
0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Sent to CCL by: &quot;Gustavo
Seabra&quot; [gustavo.seabra::gmail.com]<br>Hi Agalya,<br><br>How did you
run those calculations? (keywords?) Are you explictly
<br>asking for unrestricted calculations for all systems? (UHF,
UMP2,<br>etc.)<br><br>Gustavo.<br><br>On 9/24/06, Agalya G agalya81,+,<a
href="http://gmail.com">gmail.com</a> &lt;owner-chemistry|a|ccl.net&gt;
wrote:<br>&gt; Sent to CCL by: &quot;Agalya&nbsp;&nbsp;G&quot;
[agalya81#%#gmail.com]
<br>&gt; Dear CCL users,<br>&gt;<br>&gt; In my previous message i made
typing mistakes.<br>&gt;<br>&gt; Kindly answer for this
question.<br>&gt;<br>&gt; I have a querry regarding HOMO-LUMO gap for cation
radical system.<br>
&gt;<br>&gt; I have performed calculations for neutral, cation radical and
dication systems.<br>&gt;<br>&gt; 1) For neutral system, I used ( Charge=0
and spin multiplicity=1)<br>&gt;<br>&gt; 2) For cation radical system, I
used ( Charge=+1 and spin multiplicity=2)
<br>&gt;<br>&gt; 3) For dication, I used (charge=+2 and spin
multiplicity=1)<br>&gt;<br>&gt; For neutal and dication systems, in
gaussian03 program, it gives Occupied and Virtual orbital energies with
alpha spin.<br>&gt;<br>
&gt; For cation radical system, it gives occupied and unoccupied orbital
energies for both alpha and beta spins.<br>&gt;<br>&gt; My querry is, how to
compare HOMO-LUMO energy gaps between these systems.<br>&gt;<br>&gt; How to
get HOMO-LUMO gap for cation radical system, in case i want to compare this
value with HOMO-LUMO energy gap with neutral and dication systems.
<br>&gt;<br>&gt; Kindly give me some suggestions.<br>&gt;<br>&gt; With
Regards,<br>&gt; Agalya<br><br><br><br<br<br<br<br><br>E-mail to
subscribers: <a href="mailto:CHEMISTRY..ccl.net">CHEMISTRY..ccl.net</a> or
use:
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href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cg
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</a><br><br<br><br><br><br></blockquote></div><br>

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