From owner-chemistry@ccl.net Mon Dec 28 01:02:01 2009
From: "Close, David M. CLOSED^mail.etsu.edu" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: XYZ input file
Message-Id: <-40970-091226191609-31665-OBnt2Fw7uvPLE7KS5Zua5Q*server.ccl.net>
X-Original-From: "Close, David M." <CLOSED * mail.etsu.edu>
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Sent to CCL by: "Close, David M." [CLOSED!^!mail.etsu.edu]
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Taye:
  This should be an easy problem to fix.  But you should include the =
input file that doesn't work, or at least describe what you mean by "not =
working properly".  Is there an error message, or something like one of =
the coordinates that is out of range?
  Regards, Dave Close.


-----Original Message-----
> From: owner-chemistry+closed=3D=3Detsu.edu _ ccl.net on behalf of Taye =
Beyene Demissie sene3095(-)yahoo.com
Sent: Sat 12/26/2009 6:34 AM
To: Close, David M.
Subject: CCL:G: XYZ input file
=20

Sent to CCL by: "Taye Beyene Demissie" [sene3095() yahoo.com]
Hello CCL members? Merry Christmas!
I want to generate xyz input file for my molecules which I will use them =
for calculations on molden, gaussian and PCmodel. How can I generate =
this xyz coordinate input file? I tried it on molden but it is not =
working properly and it will not give the correct 3-D orientation. It =
may be my problem.
Thank you for your help in advance.



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From owner-chemistry@ccl.net Mon Dec 28 01:37:01 2009
From: "Mark Onyango mark.onyango : tg.fh-giessen.de" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL:G: Transition Dipole Moments in g03
Message-Id: <-40971-091227084746-16075-uwJjxEtvE2mKvXIJ7Xrolw+/-server.ccl.net>
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Sent to CCL by: Mark Onyango [mark.onyango-$-tg.fh-giessen.de]
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Hi, if I understood you correctly, you want to to know which of these is
the transition dipole moment for your molecule. In the first section you
find the electric transition dipole moment in xyz format. For example in
the first row you can see the transition dipole moment from the
groundstate to the first excited state in the second the dipole moment
> from the GS to the second excited state. This is the section you want if
I am correct.

Mark

Am 25.12.09 16:11, schrieb yanliangren04 yanliangren04-,-gmail.com:
> Dear everyone,
> Actually, for TDDFT or CIS calculation with g03, the following three
> transition dipole moment can be print:
> Ground to excited state _Transition electric dipole moments_ (Au):
> state X Y Z Osc.
> 1 4.5199 -0.9696 0.0695 1.7558
> 2 -0.3470 -2.1777 0.0501 0.6278
> 3 -0.5803 -0.1652 -0.1626 0.0508
> Ground to excited state _transition velocity dipole Moments_ (Au):
> state X Y Z Osc.
> 1 -0.3359 0.0849 -0.0138 0.6507
> 2 0.0561 0.1772 -0.0081 0.1192
> 3 0.0502 0.0218 0.0549 0.0205
> Ground to excited state _transition magnetic dipole Moments_ (Au):
> state X Y Z
> 1 0.0788 0.3296 2.2557
> 2 0.3328 -0.1846 0.0557
> 3 0.3197 -0.1347 0.8372
> who can give me some detailed advice that which one is the "Transition
> Dipole Moment" for one molecules,
> Thanks very much
> Best Regards
> ------------------------------------------------------------------------
> yanliangren04
> 2009-12-25
> ------------------------------------------------------------------------


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Hi, if I understood you correctly, you want to to know which of these
is the transition dipole moment for your molecule. In the first section
you find the electric transition dipole moment in xyz format. For
example in the first row you can see the transition dipole moment from
the groundstate to the first excited state in the second the dipole
moment from the GS to the second excited state. This is the section you
want if I am correct.<br>
<br>
Mark<br>
<br>
Am 25.12.09 16:11, schrieb yanliangren04 yanliangren04-,-gmail.com:
<blockquote
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  <div><font color="#0000ff" face="Verdana" size="2">Dear everyone,</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp; Actually,&nbsp;for
TDDFT or CIS calculation with g03, the following three transition
dipole moment can be print:</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp; </font>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;Ground&nbsp;to&nbsp;excited&nbsp;state&nbsp;<u>Transition&nbsp;electric&nbsp;dipole&nbsp;moments</u>&nbsp;(Au):</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;state&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;X&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Y&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Z&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Osc.</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;4.5199&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-0.9696&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.0695&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;1.7558</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-0.3470&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-2.1777&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.0501&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.6278</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-0.5803&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-0.1652&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-0.1626&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.0508</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;Ground&nbsp;to&nbsp;excited&nbsp;state&nbsp;<u>transition&nbsp;velocity&nbsp;dipole&nbsp;Moments</u>&nbsp;(Au):</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;state&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;X&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Y&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Z&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Osc.</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-0.3359&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.0849&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-0.0138&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.6507</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.0561&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.1772&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-0.0081&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.1192</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.0502&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.0218&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.0549&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.0205</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;Ground&nbsp;to&nbsp;excited&nbsp;state&nbsp;<u>transition&nbsp;magnetic&nbsp;dipole&nbsp;Moments</u>&nbsp;(Au):</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;state&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;X&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Y&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Z</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.0788&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.3296&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;2.2557</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.3328&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-0.1846&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.0557</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.3197&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;-0.1347&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.8372</font></div>
  <div><font color="#0000ff" face="Verdana" size="2">who can give me
some detailed advice that&nbsp;</font><font color="#0000ff" face="Verdana"
 size="2">which one is the "Transition Dipole Moment" for one
molecules, </font></div>
  <div>&nbsp;</div>
  <div><font color="#0000ff" face="Verdana" size="2">Thanks very much</font></div>
  <div>&nbsp;</div>
  <div><font color="#0000ff" face="Verdana" size="2">Best Regards</font></div>
  </div>
  <div>&nbsp;</div>
  <div align="left">
  <div align="left"><font face="Verdana" size="2">
  <hr style="width: 122px; height: 2px;" size="2"></font></div>
  <div><font color="#c0c0c0"><font face="Verdana" size="2"><span>yanliangren04</span></font></font></div>
  <div><font color="#c0c0c0"><font face="Verdana" size="2">2009-12-25</font></font></div>
  </div>
  <div><font face="Verdana" size="2">
  <hr></font></div>
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From owner-chemistry@ccl.net Mon Dec 28 02:12:01 2009
From: "Narendra Revanuri vyasa.naren::gmail.com" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL:G: XYZ input file
Message-Id: <-40972-091227111122-28899-IhCkAlT4jLoABb9QFowPwg]*[server.ccl.net>
X-Original-From: Narendra Revanuri <vyasa.naren^^gmail.com>
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Sent to CCL by: Narendra Revanuri [vyasa.naren]^[gmail.com]
--0016363b7984ec17a7047bb71d15
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HI, You can try chemcraft(you can download Trial version) , you can create
desired molecule and corresponding XYZ coordinates can be copied or you also
have an option of saving the file in xyz format

Regards

Naren

On Sat, Dec 26, 2009 at 5:04 PM, Taye Beyene Demissie sene3095(-)yahoo.com <
owner-chemistry-#-ccl.net> wrote:

>
> Sent to CCL by: "Taye Beyene Demissie" [sene3095() yahoo.com]
> Hello CCL members? Merry Christmas!
> I want to generate xyz input file for my molecules which I will use them
> for calculations on molden, gaussian and PCmodel. How can I generate this
> xyz coordinate input file? I tried it on molden but it is not working
> properly and it will not give the correct 3-D orientation. It may be my
> problem.
> Thank you for your help in advance.>
>
>

--0016363b7984ec17a7047bb71d15
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HI, You can try chemcraft(you can download Trial version) , you can create =
desired molecule and corresponding XYZ=A0coordinates=A0can be copied or you=
 also have an option of saving the file in xyz format<br><br><div>Regards=
=A0</div>

<div><br></div><div>Naren</div><div><br><div class=3D"gmail_quote">On Sat, =
Dec 26, 2009 at 5:04 PM, Taye Beyene Demissie sene3095(-)<a href=3D"http://=
yahoo.com">yahoo.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chem=
istry-#-ccl.net">owner-chemistry-#-ccl.net</a>&gt;</span> wrote:<br>

<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex;"><br>
Sent to CCL by: &quot;Taye Beyene Demissie&quot; [sene3095() <a href=3D"htt=
p://yahoo.com" target=3D"_blank">yahoo.com</a>]<br>
Hello CCL members? Merry Christmas!<br>
I want to generate xyz input file for my molecules which I will use them fo=
r calculations on molden, gaussian and PCmodel. How can I generate this xyz=
 coordinate input file? I tried it on molden but it is not working properly=
 and it will not give the correct 3-D orientation. It may be my problem.<br=
>


Thank you for your help in advance.<br>
<br>
<br>
<br>
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From owner-chemistry@ccl.net Mon Dec 28 12:07:00 2009
From: "John McKelvey jmmckel=gmail.com" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL: Treatments of symmetry in ground and excited states in current QM codes
Message-Id: <-40973-091228115832-28921-tbMh1eYYLKJJr8W22dUFcg(_)server.ccl.net>
X-Original-From: John McKelvey <jmmckel(_)gmail.com>
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Date: Mon, 28 Dec 2009 11:58:17 -0500
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Sent to CCL by: John McKelvey [jmmckel[*]gmail.com]
CCLers,

What "ab initio"/DFT packages specify the symmetries of ground state
MO's, and according to irreducible representation allow specific
occupation of those MO's for the SCF process?  In a geometry
optimization process?  Using mean dielectric solvation?

What packages allow specification of excited states by symmetry?
Allow specific irreducible representation optimization of the excited
state geometry?  Specific irreducible representation including the
refractive index? Allow excited state geometry optimization of a
specific irreducible representation including refractive index?

Best regards,

John

-- 
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel[*]gmail.com