From chemistry-request@ccl.net Wed Mar  9 10:58:27 2005
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Date: Wed, 9 Mar 2005 09:58:25 -0600
From: Gustavo Seabra <gustavo.seabra/at/gmail.com>
Reply-To: 
To: CCL <chemistry/at/ccl.net>
Subject: Re: CCL:Gaussian
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	 <422DB0C8.5050902/at/student.unisi.it>
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On Tue, 08 Mar 2005 15:03:52 +0100, Lucilla angeli
<angeli2/at/student.unisi.it> wrote:
>   Dear CCLers
> > I'm trying to perform an ab-initio calculation with Gaussian03
> > (mp2=full/6-31+g(d,p) geom=connectivity) on molecule of 197 atoms.
> > I have never performed such a calculation before.
> > I don't know how to set % mem to an appropiate value for my calculation.
> > Can anyone help me?
> >
> > Thanks in advance
> > Regards
> >
> > Lucilla

Hi Lucilla,

You didn't mention if you have already tried without the %mem keyword
but, since you are asking, I'll assume you did. In this case, what
error messages you get? In general, all you have to do is to figure
out how many memory your machine has available, and use

% Mem=XXXXXX

on the beggining of your input file, where XXXXXX is the available
memory in bytes. If you are using Linux, you can use the 'free'
command to see how much memory is available.

HTH.


-- 
------------------------------------------------------------------
Gustavo Seabra                 Graduate Student
Chemistry Dept.         Kansas State University
Registered Linux user number 381680
------------------------------------------------------------------
If at first you don't succeed...
                              ...skydiving is not for you.

From chemistry-request@ccl.net Wed Mar  9 09:12:21 2005
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Date: Wed, 09 Mar 2005 09:04:56 -0600
From: John McKelvey <jmmckel * attglobal.net>
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Hello..

Is it possible to optimize excited state geometry in Gaussian98 using, 
for example, AM1 and  say CISD, and optimize on a root other than the 
lowest?

Many thanks!

John McKelvey



From chemistry-request@ccl.net Wed Mar  9 05:20:07 2005
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Date: Wed, 9 Mar 2005 05:19:30 -0500 (EST)
From: Ohyun Kwon <ok16 !=! mail.gatech.edu>
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Reply-To: Tommy Ohyun Kwon <ohyun.kwon !=! chemistry.gatech.edu>
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Subject: diplay of dipole moment
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Dear CCLers;
I am wondering is there any graphical software to read G98 type output
and to diplay the direction of calculated dipole moment of the molecule
by arrow. I would greatly appreciate any suggestion.
Have a great day!

Best wishes,

Tommy


Tommy Ohyun Kwon, Ph.D
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta Georgia, 30332
Email: ohyun.kwon !=! chemistry.gatech.edu



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In Silico ADMET is a two day meeting with two inter-linked themes, namely
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excretion (ADME) and toxicity. It will take place on Wednesday 8 June 2005 &
Thursday 9 June 2005.
 
Day one will focus on the prediction of ADME end points with a programme
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the target. The state of the art in the in silico prediction of uptake
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The two day programme includes presentations from internationally recognised
leaders in the fields of in silico ADME and toxicity.
 
For further information please click on the link below,
 
http://www.soci.org/SCI/events/details.jsp?eventID=EV642
<http://www.soci.org/SCI/events/details.jsp?eventID=EV642> 
 
 
Ms Nicole Honeyghan
Conference Producer
 
SCI - where science meets business
International Headquarters
14/15 Belgrave Square
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nicole.honeyghan = = = soci.org
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<p=20class=3DMsoNormal><font=20size=3D2=20face=3DArial><span=20style=3D'fo=
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<p=20class=3DMsoNormal><font=20size=3D2=20face=3DArial><span=20style=3D'fo=
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<p=20class=3DMsoNormal><font=20size=3D2=20face=3DArial><span=20style=3D'fo=
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<p=20class=3DMsoNormal><font=20size=3D2=20face=3DArial><span=20style=3D'fo=
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an></font></i></p>

<p=20class=3DMsoNormal=20style=3D'mso-layout-grid-align:none;text-autospac=
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<p=20class=3DMsoNormal=20style=3D'mso-layout-grid-align:none;text-autospac=
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ily:Arial;
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<p=20class=3DMsoNormal=20style=3D'mso-layout-grid-align:none;text-autospac=
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<p=20class=3DMsoNormal=20style=3D'mso-layout-grid-align:none;text-autospac=
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>

<p=20class=3DMsoNormal=20style=3D'mso-layout-grid-align:none;text-autospac=
e:none'><i><font
size=3D1=20face=3DArial><span=20style=3D'font-size:9.0pt;mso-bidi-font-fam=
ily:Arial;
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pan></font></i></p>

<p=20class=3DMsoNormal=20style=3D'mso-layout-grid-align:none;text-autospac=
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<p=20class=3DMsoNormal=20style=3D'mso-layout-grid-align:none;text-autospac=
e:none'><i><font
size=3D1=20face=3DArial><span=20style=3D'font-size:9.0pt;mso-bidi-font-fam=
ily:Arial;
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span></font></i></p>

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e:none'><font
size=3D1=20face=3D"Courier=20New"><span=20lang=3DEN-GB=20style=3D'font-siz=
e:9.0pt;font-family:
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t><font
size=3D1=20face=3D"Courier=20New"><span=20style=3D'font-size:9.0pt;font-fa=
mily:"Courier=20New";
mso-no-proof:yes'>=20SCI=20at=20<a=20href=3D"www.soci.org">www.soci.org</a=
>=20and=20learn
more=20about=20'where=20science=20meets=20business'<o:p></o:p></span></fon=
t></p>

<p=20class=3DMsoNormal=20style=3D'mso-layout-grid-align:none;text-autospac=
e:none'><font
size=3D1=20face=3D"Courier=20New"><span=20style=3D'font-size:9.0pt;font-fa=
mily:"Courier=20New";
mso-no-proof:yes'><o:p>&nbsp;</o:p></span></font></p>

<p=20class=3DMsoNormal=20style=3D'mso-layout-grid-align:none;text-autospac=
e:none'><font
size=3D1=20face=3D"Courier=20New"><span=20lang=3DEN-GB=20style=3D'font-siz=
e:9.0pt;font-family:
"Courier=20New";mso-ansi-language:EN-GB;mso-no-proof:yes'>SCI=20is=20regis=
tered=20as=20a
charity=20and=20recognised=20as=20a=20not-for-profit=20organisation=20thro=
ughout=20the=20world</span></font><font
size=3D1><span=20style=3D'font-size:9.0pt;mso-bidi-font-family:Arial;mso-n=
o-proof:
yes'><o:p></o:p></span></font></p>

<p=20class=3DMsoNormal><font=20size=3D2=20face=3DArial><o:p>&nbsp;</o:p></=
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From chemistry-request@ccl.net Wed Mar  9 10:27:26 2005
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Message-ID: <1961.144.16.74.10.1110378117.squirrel@144.16.74.10>
Date: Wed, 9 Mar 2005 19:51:57 +0530 (IST)
Subject: electron density on a given atom in a molecule
From: gyan*at*mbu.iisc.ernet.in
To: chemistry*at*ccl.net
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Dear CCLers,

I am new to computational chemistry.

Can anyone suggest me a program to calculate the electron density on a
given atom in a molecule.
For example, I want to find out electron density on oxygen atom in phenol,
how can I do it?

regards,
gyan.



From chemistry-request@ccl.net Wed Mar  9 16:16:24 2005
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Date: Wed, 9 Mar 2005 21:25:17 +0100 (MET)
From: VITORIA GARCIA Pablo <qibvigap %a% lg.ehu.es>
To: Ohyun Kwon <ok16 %a% mail.gatech.edu>
cc: chemistry %a% ccl.net
Subject: Re: CCL:diplay of dipole moment
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Tommy,

Molekel can display it, besides many other things. It is a very nice
program, available for Windows, Irix, Sun and Linux. Take a look at
http://www.cscs.ch/molekel. 

Pablo

On Wed, 9 Mar 2005, Ohyun Kwon wrote:

> Dear CCLers;
> I am wondering is there any graphical software to read G98 type output
> and to diplay the direction of calculated dipole moment of the molecule
> by arrow. I would greatly appreciate any suggestion.
> Have a great day!
> 
> Best wishes,
> 
> Tommy
> 
> 
> Tommy Ohyun Kwon, Ph.D
> School of Chemistry and Biochemistry
> Georgia Institute of Technology
> Atlanta Georgia, 30332
> Email: ohyun.kwon %a% chemistry.gatech.edu
> 
> 
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--------------------------------------------------------------------------------
Pablo Vitoria Garcia 
Address:    Dpto. Quimica Inorganica, Facultad de Ciencias
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