From owner-chemistry@ccl.net Tue Jun 27 00:27:00 2006
From: "Igor Schweigert igor.schweigert()gmail.com" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL: Schwartz-like inequality on Coulomb and exchange integrals
Message-Id: <-32019-060626120814-24701-W2OYbZhCPGGDsppjaLWivg(_)server.ccl.net>
X-Original-From: "Igor Schweigert" <igor.schweigert*gmail.com>
Content-Type: multipart/alternative;
boundary="----=_Part_52700_31643313.1151338075388"
Date: Mon, 26 Jun 2006 09:07:55 -0700
MIME-Version: 1.0
Sent to CCL by: "Igor Schweigert" [igor.schweigert : gmail.com]
------=_Part_52700_31643313.1151338075388
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
Content-Disposition: inline
Sudhir,
Thanks for the references, I have looked up the JCP and truly enjoyed
reading it as it may give me a lead towards other issues I had. I need to
spend more time following the references therein.
Igor
On 6/25/06, Dr. Sudhir A. Kulkarni sudhirk(_)vlifesciences.com <
owner-chemistry*ccl.net> wrote:
>
> Sent to CCL by: "Dr. Sudhir A. Kulkarni" [sudhirk(a)vlifesciences.com]
> Igor,
>
> Look at following papers.
> Rigorous bounds to molecular electron repulsion and electro-static
> potential integrals:
> S.R. Gadre, S.A. Kulkarni, R.K. Pathak J. Chem. Phys. 91, 3596-3602
> (1989).
>
> Some aspects of parallelization of two-electron integrals in molecular
> orbital programs
> S.R. Gadre, S.A. Kulkarni, A.C. Limaye, R.N. Shirsat Z. Phys.D-Atoms,
> Molecules and Clusters 18, 357-363 (1991)
>
> If you don't get these papers yourself write a request to Professor Gadre
> at
> gadre,+,chem.unipune.ernet.in
>
> Hope this is useful.
> Regards.
>
> Sudhir
>
> Igor Schweigert ischweig-.-uci.edu wrote:
>
> >Sent to CCL by: "Igor Schweigert" [ischweig[a]uci.edu]
> >------=_Part_26477_20075059.1151085235334
> >Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> >Content-Transfer-Encoding: 7bit
> >Content-Disposition: inline
> >
> >Hi,
> >
> >I wonder if someone knows a reference to a discussion of the inequality
> >between the Coulomb- and exchange-type ERI of two basis functions :
> >
> >(ij|ji) <= (ii|jj) (Mulliken notation)
> >
> >I know I've seen it discussed somewhere but cannot recall where. I've
> tried
> >Web of Science and Google Scholar searches but to no avail (most matches
> >lead to the Schwartz condition on the four-index ERI).
> >
> >Thanks in advance,
> >Igor
> >
> >------=_Part_26477_20075059.1151085235334
> >Content-Type: text/html; charset=ISO-8859-1
> >Content-Transfer-Encoding: 7bit
> >Content-Disposition: inline
> >
> >Hi,<br>
> ><br>
> >I wonder if someone knows a reference to a discussion of
> >the inequality between the Coulomb- and exchange-type ERI of two basis
> >functions :<br>
> ><br>
> >(ij|ji) <= (ii|jj) (Mulliken notation)<br>
> ><br>
> >I know I've seen it discussed somewhere but
> >cannot recall where. I've tried Web of Science and Google Scholar
> >searches but to no avail (most matches lead to the Schwartz condition on
> the four-index ERI). <br>
> ><br>
> >Thanks in advance,<br>
> >Igor<br>
> ><br>
> ><br>
> ><br>
> >
> >------=_Part_26477_20075059.1151085235334-->
> >
> >
> >
> >
> >
>
> --
> Sudhir A. Kulkarni, Ph.D.
> VLife Sciences Technologies Pvt. Ltd.
> 1 Akshay, 50 Anand Park
> Aundh, Pune 411007
> INDIA
> Tel: +91-20-2588-6737
>
>
> ----------------------------------------------------------------------------------------------------------------------------------------
> VLife Sciences Technologies Pvt Ltd.(VLife); Mail Disclaimer: This e-mail
> and any files transmitted with it are confidential and the views expressed
> in the same are not necessarily the views of VLife, and its Directors,
> Management, Employees or Associates. This communication represents the
> originator's personal views and opinions. If you are not the intended
> recipient or the person responsible for delivering the e-mail to the
> intended recipient, be advised that you have received this e-mail by error,
> and that any use, dissemination, forwarding, printing, or copying of this
> e-mail is strictly prohibited. You shall be under obligation to keep the
> contents of this e-mail, strictly confidential and shall not disclose,
> disseminate or divulge the same to any Person, Company, Firm or Entity.
> Please ensure you have adequate virus protection before you open or detach
> any documents from this transmission. VLife does not accept any liability
> for virus. If you received this e-mail in !
> error, please immediately notify info,+,VLifeSciences.com. The rights to
> monitor all e-mail communication through our network are reserved with us.
>
> ---------------------------------------------------------------------------------------------------------------------------------------->
>
>
>
------=_Part_52700_31643313.1151338075388
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline
<span>Sudhir,<br>
<br>
Thanks for the references, I have looked up the JCP and truly enjoyed
reading it as it may give me a lead towards other issues I had. I need
to spend more time following the references therein. <br>
<br>
Igor<br>
<br>
</span><br><div><span class="gmail_quote">On 6/25/06, <b class="gmail_sendername">Dr. Sudhir A. Kulkarni sudhirk(_)vlifesciences.com</b> <<a href="mailto:owner-chemistry*ccl.net">owner-chemistry*ccl.net</a>> wrote:
</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Sent to CCL by: "Dr. Sudhir A. Kulkarni" [sudhirk(a)vlifesciences.com]<br>Igor,
<br><br>Look at following papers.<br>Rigorous bounds to molecular electron repulsion and electro-static<br>potential integrals:<br>S.R. Gadre, S.A. Kulkarni, R.K. Pathak J. Chem. Phys. 91, 3596-3602 (1989).<br><br>Some aspects of parallelization of two-electron integrals in molecular
<br>orbital programs<br>S.R. Gadre, S.A. Kulkarni, A.C. Limaye, R.N. Shirsat Z. Phys.D-Atoms,<br>Molecules and Clusters 18, 357-363 (1991)<br><br>If you don't get these papers yourself write a request to Professor Gadre at
<br>gadre,+,<a href="http://chem.unipune.ernet.in">chem.unipune.ernet.in</a><br><br>Hope this is useful.<br>Regards.<br><br>Sudhir<br><br>Igor Schweigert ischweig-.-<a href="http://uci.edu">uci.edu</a> wrote:<br><br>>Sent to CCL by: "Igor Schweigert" [ischweig[a]uci.edu]
<br>>------=_Part_26477_20075059.1151085235334<br>>Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>>Content-Transfer-Encoding: 7bit<br>>Content-Disposition: inline<br>><br>>Hi,<br>><br>
>I wonder if someone knows a reference to a discussion of the inequality<br>>between the Coulomb- and exchange-type ERI of two basis functions :<br>><br>>(ij|ji) <= (ii|jj) (Mulliken notation)<br>><br>>I know I've seen it discussed somewhere but cannot recall where. I've tried
<br>>Web of Science and Google Scholar searches but to no avail (most matches<br>>lead to the Schwartz condition on the four-index ERI).<br>><br>>Thanks in advance,<br>>Igor<br>><br>>------=_Part_26477_20075059.1151085235334
<br>>Content-Type: text/html; charset=ISO-8859-1<br>>Content-Transfer-Encoding: 7bit<br>>Content-Disposition: inline<br>><br>>Hi,<br><br>><br><br>>I wonder if someone knows a reference to a discussion of
<br>>the inequality between the Coulomb- and exchange-type ERI of two basis<br>>functions :<br><br>><br><br>>(ij|ji) &lt;= (ii|jj)&nbsp; (Mulliken notation)<br><br>><br><br>>I know I've seen it discussed somewhere but
<br>>cannot recall where. I've tried Web of Science and Google Scholar<br>>searches but to no avail (most matches lead to the Schwartz condition on the four-index ERI). <br><br>><br><br>>Thanks in advance,<br>
<br>>Igor<br><br>><br><br>><br><br>><br><br>><br>>------=_Part_26477_20075059.1151085235334--><br>><br>><br>><br>><br>><br><br>--<br>Sudhir A. Kulkarni, Ph.D.<br>
VLife Sciences Technologies Pvt. Ltd.<br>1 Akshay, 50 Anand Park<br>Aundh, Pune 411007<br>INDIA<br>Tel: +91-20-2588-6737<br><br>----------------------------------------------------------------------------------------------------------------------------------------
<br>VLife
Sciences Technologies Pvt Ltd.(VLife); Mail Disclaimer: This e-mail and
any files transmitted with it are confidential and the views
expressed in the same are not necessarily the views of
VLife, and its Directors, Management, Employees or Associates. This
communication represents the originator's personal views and opinions.
If you are not the intended recipient or the person responsible for
delivering the e-mail to the intended recipient, be advised that you
have received this e-mail by error, and that any use, dissemination,
forwarding, printing, or copying of this e-mail is strictly prohibited.
You shall be under obligation to keep the contents of this e-mail,
strictly confidential and shall not disclose, disseminate or divulge
the same to any Person, Company, Firm or Entity. Please ensure you have
adequate virus protection before you open or detach any documents from
this transmission. VLife does not accept any liability for virus. If
you received this e-mail in !<br> error, please immediately notify
info,+,VLifeSciences.com. The rights to monitor all e-mail
communication through our network are reserved with us.<br>----------------------------------------------------------------------------------------------------------------------------------------<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> <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> <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> <a href="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> (login: ccl, Password: search)<br><br<br> <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_52700_31643313.1151338075388--
From owner-chemistry@ccl.net Tue Jun 27 04:15:01 2006
From: "Orlin Blajiev blajiev_-_vub.ac.be" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian individual basis set
Message-Id: <-32020-060627041056-15169-Hgy/nodtYijSnfRONwBHdA!^!server.ccl.net>
X-Original-From: Orlin Blajiev <blajiev*|*vub.ac.be>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Tue, 27 Jun 2006 10:10:36 +0200
MIME-Version: 1.0
Sent to CCL by: Orlin Blajiev [blajiev- -vub.ac.be]
Hi,
I will appreciate some help with the following question. I have the
following input for Gaussian-how can I ask for a individual basis set
for Ag as 6-31 is not available for it.
%chk=clBHA.chk
%mem=20000000
# opt freq b3lyp/6-31g(d) formcheck output=wfn
XX clBHAN311.log
0 1
O 1.03535 -1.04284 0.02249
C 0.41990 0.04621 0.23888
C -1.06633 0.06016 0.14887
C -1.75191 -1.11823 0.41903
C -3.13397 -1.16168 0.35358
C -3.82195 -0.01875 0.00104
C -3.16803 1.15775 -0.29437
C -1.78409 1.19172 -0.22084
N 1.03103 1.15471 0.56393
H 0.53306 1.97165 0.81387
O 2.41620 1.28733 0.63971
Ag 3.35043 -0.74343 0.20642
H -1.19437 -1.99336 0.67135
H -3.66278 -2.06484 0.56731
Cl -5.62080 -0.06847 -0.08841
H -3.71992 2.02505 -0.58447
H -1.27777 2.09764 -0.48124
Best regards,
Orlin
--
Orlin Blajiev
Department of Metallurgy, Electrochemistry and Materials Science
Faculty of Applied Science
Vrije Universiteit Brussel
Pleinlaan 2, B-1050 Brussels
Belgium
http://www.vub.ac.be/META/
tel.: 32-(0)2-6293538
fax : 32-(0)2-6293200
From owner-chemistry@ccl.net Tue Jun 27 05:18:00 2006
From: "Marius Retegan marius.retegan|,|yahoo.com" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL:G: plot interatomic distances from a gaussian optimization log
Message-Id: <-32021-060627051547-9905-UdeME4FFagwTagvkHB4xAw+/-server.ccl.net>
X-Original-From: Marius Retegan <marius.retegan###yahoo.com>
Content-Transfer-Encoding: 8bit
Content-Type: multipart/alternative; boundary="0-1589413850-1151399739=:31513"
Date: Tue, 27 Jun 2006 02:15:39 -0700 (PDT)
MIME-Version: 1.0
Sent to CCL by: Marius Retegan [marius.retegan]~[yahoo.com]
--0-1589413850-1151399739=:31513
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: 8bit
Dear CCL
Does anybody know a free software that can plot the values of a distance from a gaussian optimization log. I know that gOpenMol can do this but it requires a fchk and I don't have a the chk.
Thank you
--0-1589413850-1151399739=:31513
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: 8bit
Dear CCL<br><br>Does anybody know a free software that can plot the values of a distance from a gaussian optimization log. I know that gOpenMol can do this but it requires a fchk and I don't have a the chk.<br><br>Thank you<a href="http://us.rd.yahoo.com/mail_us/taglines/postman8/*http://us.rd.yahoo.com/evt=39663/*http://voice.yahoo.com"><br></a>
--0-1589413850-1151399739=:31513--
From owner-chemistry@ccl.net Tue Jun 27 06:15:00 2006
From: "=?iso-8859-1?q?=D6d=F6n_Farkas?= farkas()chem.elte.hu" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL: Free conformer generators
Message-Id: <-32022-060627010807-22486-W2OYbZhCPGGDsppjaLWivg-*-server.ccl.net>
X-Original-From: =?iso-8859-1?q?=D6d=F6n_Farkas?= <farkas*chem.elte.hu>
Content-Disposition: inline
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
charset="iso-8859-1"
Date: Mon, 26 Jun 2006 20:19:45 +0200
MIME-Version: 1.0
Sent to CCL by: =?iso-8859-1?q?=D6d=F6n_Farkas?= [farkas!=!chem.elte.hu]
Hi Paul,
I made a post on Thursday already about 3D structure generation (Subject: CCL:
Request for a program code), the same applies to conformer search. Conformer
generation is available in Chemaxon's Marvin, which is free for academic
users, free websites and evaluation:
http://www.chemaxon.com/marvin
The latest developments (including conformer search) are available in alpha
stage (Marvin 4.1):
http://www.chemaxon.com/shared/alpha/marvin/
Best wishes,
�d�n
--
Odon Farkas
Research Associate Professor
Laboratory of Chemical Informatics
Institute of Chemistry
E�tv�s Lor�nd University, Budapest
1/A P�zm�ny P�ter s�t�ny
H-1117 Budapest, Hungary
From owner-chemistry@ccl.net Tue Jun 27 06:49:01 2006
From: "kefalidi(a)chem.auth.gr" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian individual basis set
Message-Id: <-32023-060627063231-20333-RW0Y2I1bb1XY8dnYJsgzNA,server.ccl.net>
X-Original-From: kefalidi]^[chem.auth.gr
Content-Disposition: inline
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
charset=ISO-8859-7;
format="flowed"
Date: Tue, 27 Jun 2006 12:29:19 +0300
MIME-Version: 1.0
Sent to CCL by: kefalidi-*-chem.auth.gr
Hi Orlin,
The basis set you asked for the Ag atom is not available because Ag is
a second
row transition metal. For information about all the basis set that you can use
for the Ag atom or any other atom, you can visit the site
http://www.emsl.pnl.gov/forms/basisform.html
Christos
Quoting "Orlin Blajiev blajiev_-_vub.ac.be" <owner-chemistry,+,ccl.net>:
> Sent to CCL by: Orlin Blajiev [blajiev- -vub.ac.be]
> Hi,
>
> I will appreciate some help with the following question. I have the
> following input for Gaussian-how can I ask for a individual basis set
> for Ag as 6-31 is not available for it.
>
> %chk=clBHA.chk
> %mem=20000000
> # opt freq b3lyp/6-31g(d) formcheck output=wfn
>
> XX clBHAN311.log
>
> 0 1
> O 1.03535 -1.04284 0.02249
> C 0.41990 0.04621 0.23888
> C -1.06633 0.06016 0.14887
> C -1.75191 -1.11823 0.41903
> C -3.13397 -1.16168 0.35358
> C -3.82195 -0.01875 0.00104
> C -3.16803 1.15775 -0.29437
> C -1.78409 1.19172 -0.22084
> N 1.03103 1.15471 0.56393
> H 0.53306 1.97165 0.81387
> O 2.41620 1.28733 0.63971
> Ag 3.35043 -0.74343 0.20642
> H -1.19437 -1.99336 0.67135
> H -3.66278 -2.06484 0.56731
> Cl -5.62080 -0.06847 -0.08841
> H -3.71992 2.02505 -0.58447
> H -1.27777 2.09764 -0.48124
>
> Best regards,
> Orlin
>
> --
> Orlin Blajiev
> Department of Metallurgy, Electrochemistry and Materials Science
> Faculty of Applied Science
> Vrije Universiteit Brussel
> Pleinlaan 2, B-1050 Brussels
> Belgium
>
> http://www.vub.ac.be/META/
>
> tel.: 32-(0)2-6293538
> fax : 32-(0)2-6293200>
>
>
Christos E. Kefalidis
PhD Student
Laboratory of Applied Quantum Chemistry
Department of Chemistry
Aristotle University of Thessaloniki
From owner-chemistry@ccl.net Tue Jun 27 07:24:01 2006
From: "Gilles Frapper gilles.frapper^^univ-poitiers.fr" <owner-chemistry\a/server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian individual basis set
Message-Id: <-32024-060627051412-9740-UeiMiEo8EMuEkxIrnAwoQA\a/server.ccl.net>
X-Original-From: Gilles Frapper <gilles.frapper(~)univ-poitiers.fr>
Content-Type: multipart/alternative;
boundary="------------050002010301060703040905"
Date: Tue, 27 Jun 2006 11:13:59 +0200
MIME-Version: 1.0
Sent to CCL by: Gilles Frapper [gilles.frapper|-|univ-poitiers.fr]
This is a multi-part message in MIME format.
--------------050002010301060703040905
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 8bit
Bonjour,
use the keyword *genecp* et define the pseudo and basis set below the
"geometry" section.
see the onlne manual .
Bonne journ�e.
Gilles
# b3lyp/genecp opt freq formcheck output=wfn
XX clBHAN311.log
0 1
O 1.03535 -1.04284 0.02249
C 0.41990 0.04621 0.23888
.
.
C H 0
6-31G(d)
****
Ag 0
SDD (or Lanl2dz or ...)
****
Ag 0
SDD (or Lanl2dz or ...)
-----
Orlin Blajiev blajiev_-_vub.ac.be a �crit :
>Sent to CCL by: Orlin Blajiev [blajiev- -vub.ac.be]
>Hi,
>
>I will appreciate some help with the following question. I have the
>following input for Gaussian-how can I ask for a individual basis set
>for Ag as 6-31 is not available for it.
>
>%chk=clBHA.chk
>%mem=20000000
># opt freq b3lyp/6-31g(d) formcheck output=wfn
>
>XX clBHAN311.log
>
> 0 1
>O 1.03535 -1.04284 0.02249
>C 0.41990 0.04621 0.23888
>C -1.06633 0.06016 0.14887
>C -1.75191 -1.11823 0.41903
>C -3.13397 -1.16168 0.35358
>C -3.82195 -0.01875 0.00104
>C -3.16803 1.15775 -0.29437
>C -1.78409 1.19172 -0.22084
>N 1.03103 1.15471 0.56393
>H 0.53306 1.97165 0.81387
>O 2.41620 1.28733 0.63971
>Ag 3.35043 -0.74343 0.20642
>H -1.19437 -1.99336 0.67135
>H -3.66278 -2.06484 0.56731
>Cl -5.62080 -0.06847 -0.08841
>H -3.71992 2.02505 -0.58447
>H -1.27777 2.09764 -0.48124
>
>Best regards,
>Orlin
>
>
>
--
Gilles Frapper
groupe chimie quantique appliqu�e
UMR CNRS 6503 - LACCO - Universit� de Poitiers
40, av. recteur Pineau 86022 Poitiers cedex
tel : 05 49 45 35 74 - mel : gilles.frapper*o*univ-poitiers.fr
site : http://labo.univ-poitiers.fr/yargla
--------------050002010301060703040905
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
Bonjour,<br>
<br>
use the keyword <b>genecp</b> et define the pseudo and basis set below
the "geometry" section.<br>
see the onlne manual .<br>
<br>
Bonne journée.<br>
Gilles<br>
<br>
<pre wrap=""># b3lyp/genecp opt freq formcheck output=wfn
XX clBHAN311.log
0 1
O 1.03535 -1.04284 0.02249
C 0.41990 0.04621 0.23888
.
.
C H 0
6-31G(d)
****
Ag 0
SDD (or Lanl2dz or ...)
****
Ag 0
SDD (or Lanl2dz or ...)
-----
</pre>
<br>
<br>
Orlin Blajiev blajiev_-_vub.ac.be a écrit :
<blockquote
cite="mid-id%23544-32020-060627041056-15169-62EiRe2DRUvfAAOGsrDjPA*o*server.ccl.net"
type="cite">
<pre wrap="">Sent to CCL by: Orlin Blajiev [blajiev- -vub.ac.be]
Hi,
I will appreciate some help with the following question. I have the
following input for Gaussian-how can I ask for a individual basis set
for Ag as 6-31 is not available for it.
%chk=clBHA.chk
%mem=20000000
# opt freq b3lyp/6-31g(d) formcheck output=wfn
XX clBHAN311.log
0 1
O 1.03535 -1.04284 0.02249
C 0.41990 0.04621 0.23888
C -1.06633 0.06016 0.14887
C -1.75191 -1.11823 0.41903
C -3.13397 -1.16168 0.35358
C -3.82195 -0.01875 0.00104
C -3.16803 1.15775 -0.29437
C -1.78409 1.19172 -0.22084
N 1.03103 1.15471 0.56393
H 0.53306 1.97165 0.81387
O 2.41620 1.28733 0.63971
Ag 3.35043 -0.74343 0.20642
H -1.19437 -1.99336 0.67135
H -3.66278 -2.06484 0.56731
Cl -5.62080 -0.06847 -0.08841
H -3.71992 2.02505 -0.58447
H -1.27777 2.09764 -0.48124
Best regards,
Orlin
</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Gilles Frapper
groupe chimie quantique appliquée
UMR CNRS 6503 - LACCO - Université de Poitiers
40, av. recteur Pineau 86022 Poitiers cedex
tel : 05 49 45 35 74 - mel : <a class="moz-txt-link-abbreviated" href="mailto:gilles.frapper*o*univ-poitiers.fr">gilles.frapper*o*univ-poitiers.fr</a>
site : <a class="moz-txt-link-freetext" href="http://labo.univ-poitiers.fr/yargla">http://labo.univ-poitiers.fr/yargla</a>
</pre>
</body>
</html>
--------------050002010301060703040905--
From owner-chemistry@ccl.net Tue Jun 27 08:00:00 2006
From: "Orlin Blajiev blajiev=-=vub.ac.be" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian individual basis set
Message-Id: <-32025-060627073906-13170-zgh25tqwrZSEExbjTO2RLw:-:server.ccl.net>
X-Original-From: Orlin Blajiev <blajiev-#-vub.ac.be>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Tue, 27 Jun 2006 13:39:16 +0200
MIME-Version: 1.0
Sent to CCL by: Orlin Blajiev [blajiev_+_vub.ac.be]
Hi,
Thank you for the answer. I was wondering is not it possible to have an
individual basis set assingment for Ag in particular or for each atom
in the structure. It is a possibility in the case of GAMESS, for
example. There every atom can be given its own basis set. Therefore,
6-31 can be used for light ones and lesser for the transition metals.
Orlin
kefalidi(a)chem.auth.gr wrote:
> Sent to CCL by: kefalidi-*-chem.auth.gr
> Hi Orlin,
>
> The basis set you asked for the Ag atom is not available because Ag is
> a second
> row transition metal. For information about all the basis set that you can use
> for the Ag atom or any other atom, you can visit the site
> http://www.emsl.pnl.gov/forms/basisform.html
>
> Christos
>
> Quoting "Orlin Blajiev blajiev_-_vub.ac.be" <owner-chemistry-.-ccl.net>:
>
>
>> Sent to CCL by: Orlin Blajiev [blajiev- -vub.ac.be]
>> Hi,
>>
>> I will appreciate some help with the following question. I have the
>> following input for Gaussian-how can I ask for a individual basis set
>> for Ag as 6-31 is not available for it.
>>
>> %chk=clBHA.chk
>> %mem=20000000
>> # opt freq b3lyp/6-31g(d) formcheck output=wfn
>>
>> XX clBHAN311.log
>>
>> 0 1
>> O 1.03535 -1.04284 0.02249
>> C 0.41990 0.04621 0.23888
>> C -1.06633 0.06016 0.14887
>> C -1.75191 -1.11823 0.41903
>> C -3.13397 -1.16168 0.35358
>> C -3.82195 -0.01875 0.00104
>> C -3.16803 1.15775 -0.29437
>> C -1.78409 1.19172 -0.22084
>> N 1.03103 1.15471 0.56393
>> H 0.53306 1.97165 0.81387
>> O 2.41620 1.28733 0.63971
>> Ag 3.35043 -0.74343 0.20642
>> H -1.19437 -1.99336 0.67135
>> H -3.66278 -2.06484 0.56731
>> Cl -5.62080 -0.06847 -0.08841
>> H -3.71992 2.02505 -0.58447
>> H -1.27777 2.09764 -0.48124
>>
--
Orlin Blajiev
Department of Metallurgy, Electrochemistry and Materials Science
Faculty of Applied Science
Vrije Universiteit Brussel
Pleinlaan 2, B-1050 Brussels
Belgium
http://www.vub.ac.be/META/
tel.: 32-(0)2-6293538
fax : 32-(0)2-6293200
From owner-chemistry@ccl.net Tue Jun 27 08:54:00 2006
From: "FAVRE Georges 210344 georges.favre_+_cea.fr" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian "gauopt utility"
Message-Id: <-32026-060627064952-1163-IXLlLCPy2/egdQlEs+AXBg[*]server.ccl.net>
X-Original-From: "FAVRE Georges 210344" <georges.favre,,cea.fr>
Content-class: urn:content-classes:message
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
charset="us-ascii"
Date: Tue, 27 Jun 2006 12:01:59 +0200
MIME-Version: 1.0
Sent to CCL by: "FAVRE Georges 210344" [georges.favre:cea.fr]
Dear CCL
I am trying to use the Gaussian "gauopt" utility, which is typically
used to optimize parameters such as basis functions for which there is
no standard optimization method implemented within Gaussian.
An example of optimization of the scale factors in the STO-2G expansion
of a minimal basis set for water is given on the Gaussian Website to
make the concepts clearer, but I don't understand some points.
Here below are reported the STO-2G basis set for O atom and the "gauopt"
example:
BASIS="STO-2G"
O 0
S 2 1.00
49.9809710 0.430128000
8.89658800 0.678914000
SP 2 1.00
1.94523700 0.494720000E-01 0.511541000
0.493363000 0.963782000 0.612820000
****
"gauopt" Example
3 3 T 0.0 0.0
7.66V 2.25V 1.24V
# RHF/Gen Test
Water RHF/STO-2G basis with optimized scale factors
0,1
O
H,1,r
H,1,r,2,a
r 0.96
a 104.5
1 0
sto 1s 2 <1 12.10>
sto 2sp 2 <2 12.10>
****
2 0
sto 1s 2 <3 12.10>
****
3 0
sto 1s 2 <3 12.10>
****
What does the parameter 12.10 mean? I don't understand these values
since they don't have any appearance in the STO-2G basis.
Another point which bothers me is the values used for the variables:
7.66V 2.25V 1.24V
Does anyone could explain me what these values correspond to?
Thanks and have a great day!
Regards,
Georges Favre
From owner-chemistry@ccl.net Tue Jun 27 09:29:00 2006
From: "VITORGE Pierre 094605 Pierre.VITORGE]![cea.fr" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian individual basis set
Message-Id: <-32027-060627053042-20838-bP80qyjeyaNQQXdqqsnzsg^^^server.ccl.net>
X-Original-From: "VITORGE Pierre 094605" <Pierre.VITORGE/a\cea.fr>
Content-class: urn:content-classes:message
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
charset="iso-8859-1"
Date: Tue, 27 Jun 2006 10:53:16 +0200
MIME-Version: 1.0
Sent to CCL by: "VITORGE Pierre 094605" [Pierre.VITORGE(_)cea.fr]
use keyword gen
-----Message d'origine-----
De : owner-chemistry(-)ccl.net [mailto:owner-chemistry(-)ccl.net]
Envoy� : mardi 27 juin 2006 10:27
� : VITORGE Pierre 094605
Objet : CCL:G: Gaussian individual basis set
Sent to CCL by: Orlin Blajiev [blajiev- -vub.ac.be] Hi,
I will appreciate some help with the following question. I have the following input for Gaussian-how can I ask for a individual basis set for Ag as 6-31 is not available for it.
%chk=clBHA.chk
%mem=20000000
# opt freq b3lyp/6-31g(d) formcheck output=wfn
XX clBHAN311.log
0 1
O 1.03535 -1.04284 0.02249
C 0.41990 0.04621 0.23888
C -1.06633 0.06016 0.14887
C -1.75191 -1.11823 0.41903
C -3.13397 -1.16168 0.35358
C -3.82195 -0.01875 0.00104
C -3.16803 1.15775 -0.29437
C -1.78409 1.19172 -0.22084
N 1.03103 1.15471 0.56393
H 0.53306 1.97165 0.81387
O 2.41620 1.28733 0.63971
Ag 3.35043 -0.74343 0.20642
H -1.19437 -1.99336 0.67135
H -3.66278 -2.06484 0.56731
Cl -5.62080 -0.06847 -0.08841
H -3.71992 2.02505 -0.58447
H -1.27777 2.09764 -0.48124
Best regards,
Orlin
--
Orlin Blajiev
Department of Metallurgy, Electrochemistry and Materials Science Faculty of Applied Science Vrije Universiteit Brussel Pleinlaan 2, B-1050 Brussels Belgium
http://www.vub.ac.be/META/
tel.: 32-(0)2-6293538
fax : 32-(0)2-6293200http://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 Tue Jun 27 10:04:01 2006
From: "Barry Hardy barry.hardy+*+tiscalinet.ch" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL: eCheminfo Meeting, Bryn Mawr, 16-19 October - Preliminary Program, Early Registration
Message-Id: <-32028-060627090645-10581-vL31YAvN8dGXH07XH4ohFg:-:server.ccl.net>
X-Original-From: Barry Hardy <barry.hardy()tiscalinet.ch>
Content-Type: multipart/alternative;
boundary="=====================_20461179==_.ALT"
Date: Tue, 27 Jun 2006 15:06:36 +0200
Mime-Version: 1.0
Sent to CCL by: Barry Hardy [barry.hardy#tiscalinet.ch]
--=====================_20461179==_.ALT
Content-Type: text/plain; charset="us-ascii"; format=flowed
The eCheminfo Community of Practice InterAction Meeting "Latest Advances in
Drug Discovery Design & Planning Methods" will take place 16-19 October
2006, Bryn Mawr, Philadelphia, USA
Program themes include Structure-based Drug Design, Screening & Docking,
Cheminformatics & Modeling supporting Medicinal Chemistry, Pharmacophores,
Metabolomics, Quantum Biochemistry, Knowledge Management, Electronic Lab
Notebooks, Critical Path Innovation in Drug Development, Biomarkers,
Predictive Toxicology & ADME. In addition to morning presentations and
panel discussions, workshops will run each afternoon expanding on the
discussion of topics and methods and working through the application of new
methods and software to drug discovery & development problems, with bbq,
social activity and poster sessions running on campus during the evenings.
The preliminary program and schedule is available at:
http://www.echeminfo.com/COMTY_conferences/
Reduced rates apply for early registration through 30 June. Academic
discounts apply.
All registrants are eligible to submit an abstract (ca. 300 words) for the
poster sessions.
Please address any questions related to the conference, exhibition or
workshop program to me. Registration enquiries should be directed to
eCheminfo [at] douglasconnect.com
best regards
Barry Hardy
eCheminfo Community of Practice
Douglas Connect
Baermeggenweg 14, Zeiningen
CH-4314, Switzerland
Tel: +41 61 851 0170
Confirmed Speakers at the Bryn Mawr meeting include:
Frank Hollinger (Locus Pharmaceuticals), Erin Duffy (Rib-X), Mike Malams
(Wyeth), Debananda Das (NCI), Max Cummings (Johnson & Johnson PR&D), Lance
Westerhoff (QuantumBio), Jose Duca (Schering-Plough), Osman Guner
(Turquoise Consulting), Hege Beard (Schrodinger), Stan Young (NISS), John
Irwin (UCSF), William Douglas Figg (NCI), Daryll Reid (Simbiosys), Gregory
Warren (GlaxoSmithKline), Deepak Bandyopadhyay (Johnson & Johnson PR&D),
Paul Hawkins (OpenEye), Chris Cooper (BMS), James Arnold (Astra-Zeneca),
Phil Edwards (Astra-Zeneca), Pete Connolly (Johnson & Johnson PR&D),
Dimitris Agrafiotis (Johnson & Johnson PRD), Jim Wikel (Coalesix), Tudor
Oprea (Univ. New Mexico), Alex Tropsha (UNC), Curt Breneman (RPI), Sanji
Bhal (ACD/Labs), Michael Bolger (Simulations Plus), Bob Clark (Tripos),
Gilles Klopman (Multicase), Navita Mallalieu (Roche Pharmaceuticals),
Deepak Bandyopadhyay (Johnson & Johnson PR&D), Zentam Tsuchihashi (BMS),
Peter Henstock (Pfizer), Darius Dziuda (Multivariate bioMarkers Discovery),
Keith Elliston (Genstruct), Michael Liebman (Windber Research Institute),
Jonathan Sheldon (InforSense), Duane Shugars (Concentia Digital), Jian Wang
(Biofortis), Peter Gates (Johnson & Johnson PR&D), Barry Hardy (Douglas
Connect), Dennis Underwood (Praxeon), Jeff Spitzner (Rescentris), David
Mosenkis (Spotfire), Joel Hoffman (IntraSphere), Delia Wolf (Harvard
Medical School), Craig Liddell (Realtime Science), Joseph Bitran
(Enterprizer), Alvin Berger (Metabolon), Gregory Banik (Bio-RAD), George
Harrigan (Monsanto), Rick Beger (NCTR, FDA), Don Robertson (Pfizer), Teresa
Garret (Duke University), Laszlo Boros (SIDMAP), Bruce Kristal (Cornell
University), Andrew Lane (JG Brown Cancer Center, U. Louisville), Oliver
Fiehn (UC Davis Genome Center), Susan Connor (Glaxo SmithKline)
--=====================_20461179==_.ALT
Content-Type: text/html; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable
<html>
<br>
The eCheminfo Community of Practice InterAction Meeting "Latest
Advances in Drug Discovery Design & Planning Methods" will take
place 16-19 October 2006, Bryn Mawr, Philadelphia, USA<br>
<br>
Program themes include Structure-based Drug Design, Screening &
Docking, Cheminformatics & Modeling supporting Medicinal Chemistry,
Pharmacophores, Metabolomics, Quantum Biochemistry, Knowledge Management,
Electronic Lab Notebooks, Critical Path Innovation in Drug Development,
Biomarkers, Predictive Toxicology & ADME. In addition to morning
presentations and panel discussions, workshops will run each afternoon
expanding on the discussion of topics and methods and working through the
application of new methods and software to drug discovery &
development problems, with bbq, social activity and poster sessions
running on campus during the evenings.<br>
<br>
The preliminary program and schedule is available at:<br>
<font color=3D"#0000FF"><u><a=
href=3D"http://www.echeminfo.com/COMTY_conferences/" eudora=3D"autourl">htt=
p://www.echeminfo.com/COMTY_conferences/</a></u></font>
<br>
<br>
Reduced rates apply for early registration through 30 June. Academic=
discounts apply.<br>
<br>
All registrants are eligible to submit an abstract (ca. 300 words) for the=
poster sessions.<br>
<br>
Please address any questions related to the conference, exhibition or=
workshop program to me. Registration enquiries should be directed to=
eCheminfo [at] douglasconnect.com<br>
<br>
best regards<br>
Barry Hardy<br>
eCheminfo Community of Practice<br>
<br>
Douglas Connect<br>
Baermeggenweg 14, Zeiningen<br>
CH-4314, Switzerland<br>
Tel: +41 61 851 0170<br>
<br>
Confirmed Speakers at the Bryn Mawr meeting include:<br>
Frank Hollinger (Locus Pharmaceuticals), Erin Duffy (Rib-X), Mike Malams=
(Wyeth), Debananda Das (NCI), Max Cummings (Johnson & Johnson=
PR&D), Lance Westerhoff (QuantumBio), Jose Duca (Schering-Plough),=
Osman Guner (Turquoise Consulting), Hege Beard (Schrodinger), Stan Young=
(NISS), John Irwin (UCSF), William Douglas Figg (NCI), Daryll Reid=
(Simbiosys), Gregory Warren (GlaxoSmithKline), Deepak Bandyopadhyay=
(Johnson & Johnson PR&D), Paul Hawkins (OpenEye), Chris Cooper=
(BMS), James Arnold (Astra-Zeneca), Phil Edwards (Astra-Zeneca), Pete=
Connolly (Johnson & Johnson PR&D), Dimitris Agrafiotis (Johnson=
& Johnson PRD), Jim Wikel (Coalesix), Tudor Oprea (Univ. New Mexico),=
Alex Tropsha (UNC), Curt Breneman (RPI), Sanji Bhal (ACD/Labs), Michael=
Bolger (Simulations Plus), Bob Clark (Tripos), Gilles Klopman (Multicase),=
Navita Mallalieu (Roche Pharmaceuticals), Deepak Bandyopadhyay (Johnson=
& Johnson PR&D), Zentam Tsuchihashi (BMS), Peter Henstock (Pfizer),=
Darius Dziuda (Multivariate bioMarkers Discovery), Keith Elliston=
(Genstruct), Michael Liebman (Windber Research Institute), Jonathan Sheldon=
(InforSense), Duane Shugars (Concentia Digital), Jian Wang (Biofortis),=
Peter Gates (Johnson & Johnson PR&D), Barry Hardy (Douglas=
Connect), Dennis Underwood (Praxeon), Jeff Spitzner (Rescentris), David=
Mosenkis (Spotfire), Joel Hoffman (IntraSphere), Delia Wolf (Harvard=
Medical School), Craig Liddell (Realtime Science), Joseph Bitran=
(Enterprizer), Alvin Berger (Metabolon), Gregory Banik (Bio-RAD), George=
Harrigan (Monsanto), Rick Beger (NCTR, FDA), Don Robertson (Pfizer), Teresa=
Garret (Duke University), Laszlo Boros (SIDMAP), Bruce Kristal (Cornell=
University), Andrew Lane (JG Brown Cancer Center, U. Louisville), Oliver=
Fiehn (UC Davis Genome Center), Susan Connor (Glaxo SmithKline)<br>
<br>
</html>
--=====================_20461179==_.ALT--
From owner-chemistry@ccl.net Tue Jun 27 10:38:00 2006
From: "Lukasz Cwiklik lukasz.cwiklik=uochb.cas.cz" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian individual basis set
Message-Id: <-32029-060627103047-31643-zOwLTmhGM9k2N/kC23QQCg*server.ccl.net>
X-Original-From: "Lukasz Cwiklik" <lukasz.cwiklik:-:uochb.cas.cz>
Content-Disposition: inline
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Tue, 27 Jun 2006 16:30:44 +0200
MIME-Version: 1.0
Sent to CCL by: "Lukasz Cwiklik" [lukasz.cwiklik-#-uochb.cas.cz]
On 6/27/06, Orlin Blajiev blajiev=-=vub.ac.be <owner-chemistry[-]ccl.net> wrote:
> Sent to CCL by: Orlin Blajiev [blajiev_+_vub.ac.be]
> Hi,
>
> Thank you for the answer. I was wondering is not it possible to have an
> individual basis set assingment for Ag in particular or for each atom
> in the structure. It is a possibility in the case of GAMESS, for
> example. There every atom can be given its own basis set. Therefore,
> 6-31 can be used for light ones and lesser for the transition metals.
>
> Orlin
Hi,
Of course individual basis set assingment is possible. See:
http://www.gaussian.com/g_ur/k_gen.htm
Basis for individual atoms can be downloaded from:
http://www.emsl.pnl.gov/forms/basisform.html
(choose Gaussian94 format if you are using Gaussian03).
Best,
Lukasz Cwiklik
--
Lukasz Cwiklik
http://www.molecular.cz/~cwiklik
From owner-chemistry@ccl.net Tue Jun 27 11:13:00 2006
From: "Eva B lter eva.berssen()mail.uni-oldenburg.de" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL:G: NBO visualization
Message-Id: <-32030-060627072854-30261-QFUlcUN75T8SuYkR43Hxvg[]server.ccl.net>
X-Original-From: "Eva B lter" <eva.berssen_._mail.uni-oldenburg.de>
Date: Tue, 27 Jun 2006 07:28:51 -0400
Sent to CCL by: "Eva B lter" [eva.berssen|*|mail.uni-oldenburg.de]
Hello!
I want to plot some G03-generated NBO results with regular programms like Chem3D or others. Trying to visualize some Orbitals ore binding parameters with Molekel failed because of the choice of the basis sets (I used the gen key).
The normal fchk-files only plot the mulliken informations. Is it possible to verify the calculations to get the wanted NBO-informations in an fchk file ore are there other possibilties to plot the informations?
Thank you and greetings
Eva Blter
From owner-chemistry@ccl.net Tue Jun 27 11:49:02 2006
From: "Alessandro Contini alessandro.contini-.-unimi.it" <owner-chemistry.:.server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian individual basis set
Message-Id: <-32031-060627095322-3796-gHGqa4PijV0577EZP92P/A.:.server.ccl.net>
X-Original-From: Alessandro Contini <alessandro.contini:unimi.it>
Content-transfer-encoding: 7BIT
Content-type: text/plain
Date: Tue, 27 Jun 2006 14:53:04 +0200
MIME-version: 1.0
Sent to CCL by: Alessandro Contini [alessandro.contini]=[unimi.it]
Hi Orlin,
this is possible in gaussian by using the keyword gen, as in the
following input example:
%chk=test.chk
%mem=256MB
%nproc=1
# opt freq b3lyp/gen geom=checkpoint guess=read
title
0 1
C H O 0
6-31G(d)
****
Fe 0
6-311+G(3df,2p)
****
In this case the 6-31G* basis is applied to carbon oxigen (and H) atoms,
while a more extended basis is applied to iron (NB just an example!!)
It's also possible to apply a basis set on single atoms by specifing
their number (see the on line manual at
http://www.gaussian.com/g_ur/k_gen.htm. )
Hope this help
Alessandro
Il giorno mar, 27/06/2006 alle 08.08 -0400, Orlin Blajiev
blajiev=-=vub.ac.be ha scritto:
> Sent to CCL by: Orlin Blajiev [blajiev_+_vub.ac.be]
> Hi,
>
> Thank you for the answer. I was wondering is not it possible to have an
> individual basis set assingment for Ag in particular or for each atom
> in the structure. It is a possibility in the case of GAMESS, for
> example. There every atom can be given its own basis set. Therefore,
> 6-31 can be used for light ones and lesser for the transition metals.
>
> Orlin
>
>
>
>
>
> kefalidi(a)chem.auth.gr wrote:
> > Sent to CCL by: kefalidi-*-chem.auth.gr
> > Hi Orlin,
> >
> > The basis set you asked for the Ag atom is not available because Ag is
> > a second
> > row transition metal. For information about all the basis set that you can use
> > for the Ag atom or any other atom, you can visit the site
> > http://www.emsl.pnl.gov/forms/basisform.html
> >
> > Christos
> >
> > Quoting "Orlin Blajiev blajiev_-_vub.ac.be" <owner-chemistry-.-ccl.net>:
> >
> >
> >> Sent to CCL by: Orlin Blajiev [blajiev- -vub.ac.be]
> >> Hi,
> >>
> >> I will appreciate some help with the following question. I have the
> >> following input for Gaussian-how can I ask for a individual basis set
> >> for Ag as 6-31 is not available for it.
> >>
> >> %chk=clBHA.chk
> >> %mem=20000000
> >> # opt freq b3lyp/6-31g(d) formcheck output=wfn
> >>
> >> XX clBHAN311.log
> >>
> >> 0 1
> >> O 1.03535 -1.04284 0.02249
> >> C 0.41990 0.04621 0.23888
> >> C -1.06633 0.06016 0.14887
> >> C -1.75191 -1.11823 0.41903
> >> C -3.13397 -1.16168 0.35358
> >> C -3.82195 -0.01875 0.00104
> >> C -3.16803 1.15775 -0.29437
> >> C -1.78409 1.19172 -0.22084
> >> N 1.03103 1.15471 0.56393
> >> H 0.53306 1.97165 0.81387
> >> O 2.41620 1.28733 0.63971
> >> Ag 3.35043 -0.74343 0.20642
> >> H -1.19437 -1.99336 0.67135
> >> H -3.66278 -2.06484 0.56731
> >> Cl -5.62080 -0.06847 -0.08841
> >> H -3.71992 2.02505 -0.58447
> >> H -1.27777 2.09764 -0.48124
> >>
>
>
--
Dr. Alessandro Contini
Istituto di Chimica Organica "Alessandro Marchesini"
Universita' degli Studi di Milano, Facolta' di Farmacia
Via Venezian, 21 20133 Milano
Tel. +390250314480 Fax. +390250314476
e-mail alessandro.contini : unimi.it
skype alessandrocontini
From owner-chemistry@ccl.net Tue Jun 27 12:23:01 2006
From: "=?iso-8859-1?q?=D6d=F6n_Farkas?= farkas..chem.elte.hu" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL: Gaussian individual basis set
Message-Id: <-32032-060627091457-12567-4WLyKnmTvisihr/UdHqQ8Q_+_server.ccl.net>
X-Original-From: =?iso-8859-1?q?=D6d=F6n_Farkas?= <farkas^chem.elte.hu>
Content-Disposition: inline
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
charset="iso-8859-1"
Date: Tue, 27 Jun 2006 13:29:51 +0200
MIME-Version: 1.0
Sent to CCL by: =?iso-8859-1?q?=D6d=F6n_Farkas?= [farkas_-_chem.elte.hu]
Hi Orlin,
The basis set is your choice, but I can ive you an example, how to set up the
input:
#P Freq B3LYP 6D GenECP
SCRF=(Solvent=Acetonitrile) Temperature=313
2-N (-) Imaginary frequences: 0
Total energy: 0.0000000
0 1
C 0.0219078528 -0.0379317850 0.0154822299
H -0.0039891653 0.0066547527 1.1018420498
H 1.0375904885 0.0065468998 -0.3710188335
H -0.5243615117 -0.8953702820 -0.3707895090
I -1.0166940893 1.7610922660 -0.7188493007
C H 0
6-31G(d)
****
I 0
SDD
****
I 0
MWB46
Best wishes,
�d�n
--
Odon Farkas
Associate Professor
Laboratory of Chemical Informatics
Institute of Chemistry
E�tv�s Lor�nd University, Budapest
1/A P�zm�ny P�ter s�t�ny
H-1117 Budapest, Hungary
From owner-chemistry@ccl.net Tue Jun 27 12:59:00 2006
From: "Igor Schweigert ischweig[A]uci.edu" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: answer to why Kij <= Jij ?
Message-Id: <-32033-060627115213-22333-JulwBGzs4E1ASkLE0T+sNw##server.ccl.net>
X-Original-From: "Igor Schweigert" <ischweig]*[uci.edu>
Content-Type: multipart/alternative;
boundary="----=_Part_71409_15818332.1151423530875"
Date: Tue, 27 Jun 2006 08:52:10 -0700
MIME-Version: 1.0
Sent to CCL by: "Igor Schweigert" [ischweig{}uci.edu]
------=_Part_71409_15818332.1151423530875
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
Content-Disposition: inline
Pierre,
Thank you for your response. I may need to spend more time on the second
point of your proof (T, 1-T). Math aside, the statement "exp. values of the
permutation operator is bound by 1" adds the flavor of formality to what one
thinks intuitively, therefore it's good enough for a physicist!
Igor
On 6/26/06, Pierre Archirel pierre.archirel|-|lcp.u-psud.fr <
owner-chemistry]^[ccl.net> wrote:
>
> Sent to CCL by: Pierre Archirel [pierre.archirel!A!lcp.u-psud.fr]
> This is an answer to I. Schweigert.
> I find the following reasoning in the lecture, I had in the past from G.
> Bessis:
> 1- set a_ij=f_i(1).f_j(2).r_12**(-1/2),
> then J_ij = <a_ij|a_ij> and K_ij = <a_ij|p(i,j)|a_ij>
> where p(ij) is the transposition operator for i and j.
> 2- prove that the mean value of a transposition is ruled by:
> -1 <= <p(ij)> <= +1
> (use T_ij=1/2(1-p_ij), prove it is idempotent and positive defined,
> also use 1-T in the same way)
> 3- this implies <a_ij|p(i,j)|a_ij> <= <a_ij|a_ij>
> and eventually proves the statement.
> Best wishes
> P.A.
>
------=_Part_71409_15818332.1151423530875
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline
Pierre,<br>
<br>
Thank you for your response. I may need to spend more time on the
second point of your proof (T, 1-T). Math aside, the statement "exp.
values of the permutation operator is bound by 1" adds the flavor of
formality to what one thinks intuitively, therefore it's good enough
for a physicist!<br>
<br>
Igor <br>
<br>
<br><div><span class="gmail_quote">On 6/26/06, <b class="gmail_sendername">Pierre Archirel pierre.archirel|-|lcp.u-psud.fr
</b> <<a href="mailto:owner-chemistry]^[ccl.net" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">owner-chemistry]^[ccl.net</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Sent to CCL by: Pierre Archirel [pierre.archirel!A!lcp.u-psud.fr]<br>This is an answer to I. Schweigert.<br>I find the following reasoning in the lecture, I had in the past from G.<br>Bessis:<br>1- set a_ij=f_i(1).f_j(2).r_12**(-1/2),
<br>then J_ij = <a_ij|a_ij> and K_ij = <a_ij|p(i,j)|a_ij><br>where p(ij) is the transposition operator for i and j.<br>2- prove that the mean value of a transposition is ruled by:<br>-1 <= <p(ij)> <= +1
<br>(use T_ij=1/2(1-p_ij), prove it is idempotent and positive defined,<br>also use 1-T in the same way)<br>3- this implies <a_ij|p(i,j)|a_ij> <= <a_ij|a_ij><br>and eventually proves the statement.<br>Best wishes
<br>P.A.<br></blockquote></div><br>
------=_Part_71409_15818332.1151423530875--
From owner-chemistry@ccl.net Tue Jun 27 13:33:00 2006
From: "Dipankar Roy dipankarroy++iitb.ac.in" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL:G: NBO visualization
Message-Id: <-32034-060627125228-32085-QUYTrSrp9L7mZchAfJ2zPg=server.ccl.net>
X-Original-From: "Dipankar Roy" <dipankarroy##iitb.ac.in>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;charset=iso-8859-1
Date: Tue, 27 Jun 2006 22:21:45 +0530 (IST)
MIME-Version: 1.0
Sent to CCL by: "Dipankar Roy" [dipankarroy . iitb.ac.in]
Hi,
Try NBOVIEW. It is available from NBO5.0 web page and is not FREE.
-dipankar roy
> Sent to CCL by: "Eva B lter" [eva.berssen|*|mail.uni-oldenburg.de]
> Hello!
>
> I want to plot some G03-generated NBO results with regular programms like
> Chem3D or others. Trying to visualize some Orbitals ore binding parameters
> with Molekel failed because of the choice of the basis sets (I used the
> gen key).
> The normal fchk-files only plot the mulliken informations. Is it possible
> to verify the calculations to get the wanted NBO-informations in an fchk
> file ore are there other possibilties to plot the informations?
> Thank you and greetings
>
> Eva Blter>
>
>
>
***********************************************
Dipankar Roy
Graduate Student of Prof. R. B. Sunoj
Computational Chemistry Laboratoty
Dept. of Chemistry
Indian Institute of Technology, Bombay
India - 400076
Phone: +91-22-2576-4130(lab)
URL: http://www.geocities.com/dipankar_roy79/dipankar.html
***********************************************
GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE
GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT.
- PROF. LEN SHAPIRO, NDSU
From owner-chemistry@ccl.net Tue Jun 27 14:09:02 2006
From: "Brian Popp bvpopp^wisc.edu" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL:G: NBO visualization
Message-Id: <-32035-060627135130-17643-HaamKafta64er9bmmaUKig]~[server.ccl.net>
X-Original-From: Brian Popp <bvpopp###wisc.edu>
Content-transfer-encoding: 7BIT
Content-type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
Date: Tue, 27 Jun 2006 12:52:04 -0500
MIME-version: 1.0
Sent to CCL by: Brian Popp [bvpopp|,|wisc.edu]
Eva,
In G03, there are two ways to generate nbo's in the chk file.
1: Use the pop keyword: pop=nbosave
2: Use pop=nboread and then specify in the NBO input -- $NBO aonbo=c
$END
The latter is my preferred choice and is also applicable for other
NBO derived items such as NLMOs - check the NBO 5.0 manual for
further details. Check the G03 input ordering to ensure that the NBO
specific input is correctly positioned in your input file.
I use Gaussview to view my results. The NBO ordering will be at the
end of the NBO section of the output. Try generating a cub file of one
of the first NBOs in the list. Visualize it to make sure it makes
chemical sense and to verify that nbo has overwritten the standard mo
orbitals which is what the aonbo=c keyword is suppose to do.
Hope this helps.
Brian Popp
Chemistry Department
University of Wisconsin-Madison
1101 University Ave.
Madison, WI 53706
On Jun 27, 2006, at 10:16 AM, Eva B lter eva.berssen()mail.uni-
oldenburg.de wrote:
> Sent to CCL by: "Eva B lter" [eva.berssen|*|mail.uni-oldenburg.de]
> Hello!
>
> I want to plot some G03-generated NBO results with regular
> programms like Chem3D or others. Trying to visualize some Orbitals
> ore binding parameters with Molekel failed because of the choice of
> the basis sets (I used the gen key).
> The normal fchk-files only plot the mulliken informations. Is it
> possible to verify the calculations to get the wanted NBO-
> informations in an fchk file ore are there other possibilties to
> plot the informations?
> Thank you and greetings
>
> Eva Blter
>
>
>
> -= This is automatically added to each message by the mailing
> script =-
> To recover the email address of the author of the message, please
> change> Conferences: http://server.ccl.net/chemistry/announcements/
> conferences/
>
> Search Messages: http://www.ccl.net/htdig (login: ccl, Password:
> search)>
> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-
> +-+-+
>
>
>
From owner-chemistry@ccl.net Tue Jun 27 14:55:06 2006
From: "Nuno A. G. Bandeira nuno.bandeira::ist.utl.pt" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL: NBO visualization
Message-Id: <-32036-060627145359-23837-Gm9TXRY9fCMIhXZ//7tUjg]*[server.ccl.net>
X-Original-From: "Nuno A. G. Bandeira" <nuno.bandeira+*+ist.utl.pt>
Date: Tue, 27 Jun 2006 14:53:58 -0400
Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira-*-ist.utl.pt]
Use Pop=(SaveNBOs), that will punch NBOs in the checkpoint file.
Cheers,
--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student ++ IST,Lisbon
--
From owner-chemistry@ccl.net Tue Jun 27 15:30:11 2006
From: "Kaliappan Muthukumar muthukumar2k3,yahoo.com" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian individual basis set
Message-Id: <-32037-060627100228-7280-qj8hBybcH91rCkkPcsiivA-*-server.ccl.net>
X-Original-From: Kaliappan Muthukumar <muthukumar2k3:_:yahoo.com>
Content-Transfer-Encoding: 8bit
Content-Type: multipart/alternative; boundary="0-1770479829-1151413342=:57951"
Date: Tue, 27 Jun 2006 14:02:22 +0100 (BST)
MIME-Version: 1.0
Sent to CCL by: Kaliappan Muthukumar [muthukumar2k3()yahoo.com]
--0-1770479829-1151413342=:57951
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: 8bit
Dear Orlin,
More obviously, I hope ONIUM method could help you in G03. Here you could assign various basis set for various atoms along with gen keyword.
Visit http://www.gaussian.com/g_ur/k_oniom.htm for details.
Hope this helps you.
Regards,
Muthu
"Orlin Blajiev blajiev=-=vub.ac.be" <owner-chemistry() ccl.net> wrote:
Sent to CCL by: Orlin Blajiev [blajiev_+_vub.ac.be]
Hi,
Thank you for the answer. I was wondering is not it possible to have an
individual basis set assingment for Ag in particular or for each atom
in the structure. It is a possibility in the case of GAMESS, for
example. There every atom can be given its own basis set. Therefore,
6-31 can be used for light ones and lesser for the transition metals.
Orlin
kefalidi(a)chem.auth.gr wrote:
> Sent to CCL by: kefalidi-*-chem.auth.gr
> Hi Orlin,
>
> The basis set you asked for the Ag atom is not available because Ag is
> a second
> row transition metal. For information about all the basis set that you can use
> for the Ag atom or any other atom, you can visit the site
> http://www.emsl.pnl.gov/forms/basisform.html
>
> Christos
>
> Quoting "Orlin Blajiev blajiev_-_vub.ac.be" :
>
>
>> Sent to CCL by: Orlin Blajiev [blajiev- -vub.ac.be]
>> Hi,
>>
>> I will appreciate some help with the following question. I have the
>> following input for Gaussian-how can I ask for a individual basis set
>> for Ag as 6-31 is not available for it.
>>
>> %chk=clBHA.chk
>> %mem=20000000
>> # opt freq b3lyp/6-31g(d) formcheck output=wfn
>>
>> XX clBHAN311.log
>>
>> 0 1
>> O 1.03535 -1.04284 0.02249
>> C 0.41990 0.04621 0.23888
>> C -1.06633 0.06016 0.14887
>> C -1.75191 -1.11823 0.41903
>> C -3.13397 -1.16168 0.35358
>> C -3.82195 -0.01875 0.00104
>> C -3.16803 1.15775 -0.29437
>> C -1.78409 1.19172 -0.22084
>> N 1.03103 1.15471 0.56393
>> H 0.53306 1.97165 0.81387
>> O 2.41620 1.28733 0.63971
>> Ag 3.35043 -0.74343 0.20642
>> H -1.19437 -1.99336 0.67135
>> H -3.66278 -2.06484 0.56731
>> Cl -5.62080 -0.06847 -0.08841
>> H -3.71992 2.02505 -0.58447
>> H -1.27777 2.09764 -0.48124
>>
--
Orlin Blajiev
Department of Metallurgy, Electrochemistry and Materials Science
Faculty of Applied Science
Vrije Universiteit Brussel
Pleinlaan 2, B-1050 Brussels
Belgium
http://www.vub.ac.be/META/
tel.: 32-(0)2-6293538
fax : 32-(0)2-6293200http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtMr. Kaliappan Muthukumar,
Computational Modelling Group,
Tyndall National Institute,
University College Cork,
Lee Maltings, Prospect Row,
Cork, Ireland
Phone : ++ 353 21 4904201 Mobile : 00 353 851616568
E- Mail : muthukumar2k3() yahoo.com, kmkumar() tyndall.ie
Website : http://www.tyndall.ie/research/computational-modelling-group/members.html
---------------------------------
Yahoo! India Answers: Share what you know. Learn something new Click here
Catch all the FIFA World Cup 2006 action on Yahoo! India Click here
--0-1770479829-1151413342=:57951
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: 8bit
<div>Dear Orlin,</div> <div> </div> <div>More obviously, I hope ONIUM method could help you in G03. Here you could assign various basis set for various atoms along with gen keyword.</div> <div> </div> <div>Visit <A href="http://www.gaussian.com/g_ur/k_oniom.htm">http://www.gaussian.com/g_ur/k_oniom.htm</A> for details.</div> <div> </div> <div>Hope this helps you.</div> <div> </div> <div>Regards,</div> <div>Muthu</div> <div><BR><B><I>"Orlin Blajiev blajiev=-=vub.ac.be" <owner-chemistry() ccl.net></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Sent to CCL by: Orlin Blajiev [blajiev_+_vub.ac.be]<BR>Hi,<BR><BR>Thank you for the answer. I was wondering is not it possible to have an <BR>individual basis set assingment for Ag in particular or for each atom <BR>in the structure. It is a possibility in the case of GAMESS, for <BR>example. There every atom can
be given its own basis set. Therefore, <BR>6-31 can be used for light ones and lesser for the transition metals.<BR><BR>Orlin<BR><BR><BR><BR><BR><BR>kefalidi(a)chem.auth.gr wrote:<BR>> Sent to CCL by: kefalidi-*-chem.auth.gr<BR>> Hi Orlin,<BR>><BR>> The basis set you asked for the Ag atom is not available because Ag is <BR>> a second<BR>> row transition metal. For information about all the basis set that you can use<BR>> for the Ag atom or any other atom, you can visit the site<BR>> http://www.emsl.pnl.gov/forms/basisform.html<BR>><BR>> Christos<BR>><BR>> Quoting "Orlin Blajiev blajiev_-_vub.ac.be" <OWNER-CHEMISTRY-.-CCL.NET>:<BR>><BR>> <BR>>> Sent to CCL by: Orlin Blajiev [blajiev- -vub.ac.be]<BR>>> Hi,<BR>>><BR>>> I will appreciate some help with the following question. I have the<BR>>> following input for Gaussian-how can I ask for a individual basis set<BR>>> for Ag as 6-31 is not available
for it.<BR>>><BR>>> %chk=clBHA.chk<BR>>> %mem=20000000<BR>>> # opt freq b3lyp/6-31g(d) formcheck output=wfn<BR>>><BR>>> XX clBHAN311.log<BR>>><BR>>> 0 1<BR>>> O 1.03535 -1.04284 0.02249<BR>>> C 0.41990 0.04621 0.23888<BR>>> C -1.06633 0.06016 0.14887<BR>>> C -1.75191 -1.11823 0.41903<BR>>> C -3.13397 -1.16168 0.35358<BR>>> C -3.82195 -0.01875 0.00104<BR>>> C -3.16803 1.15775 -0.29437<BR>>> C -1.78409 1.19172 -0.22084<BR>>> N 1.03103 1.15471 0.56393<BR>>> H 0.53306 1.97165 0.81387<BR>>> O 2.41620 1.28733 0.63971<BR>>> Ag 3.35043 -0.74343 0.20642<BR>>> H -1.19437 -1.99336 0.67135<BR>>> H -3.66278 -2.06484 0.56731<BR>>> Cl -5.62080 -0.06847 -0.08841<BR>>> H -3.71992 2.02505 -0.58447<BR>>> H -1.27777 2.09764 -0.48124<BR>>> <BR><BR><BR>-- <BR>Orlin Blajiev<BR>Department of Metallurgy, Electrochemistry and Materials
Science<BR>Faculty of Applied Science <BR>Vrije Universiteit Brussel<BR>Pleinlaan 2, B-1050 Brussels<BR>Belgium <BR><BR>http://www.vub.ac.be/META/<BR><BR>tel.: 32-(0)2-6293538<BR>fax : 32-(0)2-6293200<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><BR><BR><DIV><STRONG><FONT color=#800000>Mr. Kaliappan Muthukumar, <BR>Computational Modelling Group, <BR>Tyndall National Institute, <BR>University College Cork, <BR>Lee Maltings, Prospect Row, <BR>Cork, Ireland</FONT></STRONG></DIV> <DIV><STRONG><FONT color=#7f3f00></FONT></STRONG> </DIV> <DIV><STRONG><FONT color=#800000>Phone : <FONT color=#0000ff>++ 353 21 4904201</FONT> Mobile : </FONT><FONT color=#0000ff>00 353 851616568</FONT></STRONG></DIV> <DIV><STRONG><FONT color=#7f3f00><FONT color=#800000>E- Mail :</FONT> <A href="mailto:muthukumar2k3() yahoo.com">muthukumar2k3() yahoo.com</A>,
<A href="mailto:kmkumar() tyndall.ie">kmkumar() tyndall.ie</A> </FONT></STRONG></DIV> <DIV><STRONG><FONT color=#7f3f00><FONT color=#800000>Website :</FONT> <A href="http://www.tyndall.ie/research/computational-modelling-group/members.html">http://www.tyndall.ie/research/computational-modelling-group/members.html</A></FONT></STRONG></DIV><p> 
<hr size=1></hr>
Yahoo! India Answers: Share what you know. Learn something new <a href="http://us.rd.yahoo.com/mail/in/mailanswersshare/*http://in.answers.yahoo.com/">Click here</a><br>
Catch all the FIFA World Cup 2006 action on Yahoo! India <a href="http://us.rd.yahoo.com/mail/in/mailfifa/*http://in.sports.yahoo.com/football/football_fifa.html">Click here</a>
--0-1770479829-1151413342=:57951--
From owner-chemistry@ccl.net Tue Jun 27 23:35:00 2006
From: "Tapas Kar tapaskar#%#cc.usu.edu" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian individual basis set
Message-Id: <-32038-060627163041-13822-HGhDA9FU0WDpUE+4hnELzg__server.ccl.net>
X-Original-From: "Tapas Kar" <tapaskar..cc.usu.edu>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
charset="us-ascii"
Date: Tue, 27 Jun 2006 13:54:52 -0600
MIME-Version: 1.0
Sent to CCL by: "Tapas Kar" [tapaskar[#]cc.usu.edu]
Hello,
I used the protocol using different basis for functionalized carbon
nanotubes using gen keyward of Gaussianxx. I used the term SLDB "same level
different basis" for this technique and it looks better than ONIOM or QM:MM
for delocalized systems, as pi-network is preserved. Here are the refs:
CPL 423 (2006) 126 and CPL 392 (2004) 176.
Thanks
Tapas
-----Original Message-----
> From: owner-chemistry[]ccl.net [mailto:owner-chemistry[]ccl.net]
Sent: Tuesday, June 27, 2006 1:43 PM
To: Kar, Tapas
Subject: CCL:G: Gaussian individual basis set
Sent to CCL by: Kaliappan Muthukumar [muthukumar2k3()yahoo.com]
--0-1770479829-1151413342=:57951
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: 8bit
Dear Orlin,
More obviously, I hope ONIUM method could help you in G03. Here you could
assign various basis set for various atoms along with gen keyword.
Visit http://www.gaussian.com/g_ur/k_oniom.htm for details.
Hope this helps you.
Regards,
Muthu
"Orlin Blajiev blajiev=-=vub.ac.be" <owner-chemistry : ccl.net> wrote:
Sent to CCL by: Orlin Blajiev [blajiev_+_vub.ac.be]
Hi,
Thank you for the answer. I was wondering is not it possible to have an
individual basis set assingment for Ag in particular or for each atom
in the structure. It is a possibility in the case of GAMESS, for
example. There every atom can be given its own basis set. Therefore,
6-31 can be used for light ones and lesser for the transition metals.
Orlin
kefalidi(a)chem.auth.gr wrote:
> Sent to CCL by: kefalidi-*-chem.auth.gr
> Hi Orlin,
>
> The basis set you asked for the Ag atom is not available because Ag is
> a second
> row transition metal. For information about all the basis set that you can
use
> for the Ag atom or any other atom, you can visit the site
> http://www.emsl.pnl.gov/forms/basisform.html
>
> Christos
>
> Quoting "Orlin Blajiev blajiev_-_vub.ac.be" :
>
>
>> Sent to CCL by: Orlin Blajiev [blajiev- -vub.ac.be]
>> Hi,
>>
>> I will appreciate some help with the following question. I have the
>> following input for Gaussian-how can I ask for a individual basis set
>> for Ag as 6-31 is not available for it.
>>
>> %chk=clBHA.chk
>> %mem=20000000
>> # opt freq b3lyp/6-31g(d) formcheck output=wfn
>>
>> XX clBHAN311.log
>>
>> 0 1
>> O 1.03535 -1.04284 0.02249
>> C 0.41990 0.04621 0.23888
>> C -1.06633 0.06016 0.14887
>> C -1.75191 -1.11823 0.41903
>> C -3.13397 -1.16168 0.35358
>> C -3.82195 -0.01875 0.00104
>> C -3.16803 1.15775 -0.29437
>> C -1.78409 1.19172 -0.22084
>> N 1.03103 1.15471 0.56393
>> H 0.53306 1.97165 0.81387
>> O 2.41620 1.28733 0.63971
>> Ag 3.35043 -0.74343 0.20642
>> H -1.19437 -1.99336 0.67135
>> H -3.66278 -2.06484 0.56731
>> Cl -5.62080 -0.06847 -0.08841
>> H -3.71992 2.02505 -0.58447
>> H -1.27777 2.09764 -0.48124
>>
--
Orlin Blajiev
Department of Metallurgy, Electrochemistry and Materials Science
Faculty of Applied Science
Vrije Universiteit Brussel
Pleinlaan 2, B-1050 Brussels
Belgium
http://www.vub.ac.be/META/
tel.: 32-(0)2-6293538
fax :
32-(0)2-6293200http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl
.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtMr. Kaliappan
Muthukumar,
Computational Modelling Group,
Tyndall National Institute,
University College Cork,
Lee Maltings, Prospect Row,
Cork, Ireland
Phone : ++ 353 21 4904201 Mobile : 00 353 851616568
E- Mail : muthukumar2k3 : yahoo.com, kmkumar : tyndall.ie
Website :
http://www.tyndall.ie/research/computational-modelling-group/members.html
---------------------------------
Yahoo! India Answers: Share what you know. Learn something new Click here
Catch all the FIFA World Cup 2006 action on Yahoo! India Click here
--0-1770479829-1151413342=:57951
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: 8bit
<div>Dear Orlin,</div> <div> </div> <div>More obviously, I
hope ONIUM method could help you in G03. Here you could assign various
basis set for various atoms along with gen keyword.</div> <div> </div>
<div>Visit <A
href="http://www.gaussian.com/g_ur/k_oniom.htm">http://www.gaussian.com/g_ur
/k_oniom.htm</A> for details.</div> <div> </div> <div>Hope this
helps you.</div> <div> </div> <div>Regards,</div> <div>Muthu</div>
<div><BR><B><I>"Orlin Blajiev blajiev=-=vub.ac.be" <owner-chemistry :
ccl.net></I></B> wrote:</div> <BLOCKQUOTE class=replbq
style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px
solid">Sent to CCL by: Orlin Blajiev
[blajiev_+_vub.ac.be]<BR>Hi,<BR><BR>Thank you for the answer. I was
wondering is not it possible to have an <BR>individual basis set assingment
for Ag in particular or for each atom <BR>in the structure. It is a
possibility in the case of GAMESS, for <BR>example. There every atom can
be given its own basis set. Therefore, <BR>6-31 can be used for light ones
and lesser for the transition
metals.<BR><BR>Orlin<BR><BR><BR><BR><BR><BR>kefalidi(a)chem.auth.gr
wrote:<BR>> Sent to CCL by: kefalidi-*-chem.auth.gr<BR>> Hi
Orlin,<BR>><BR>> The basis set you asked for the Ag atom is not
available because Ag is <BR>> a second<BR>> row transition metal. For
information about all the basis set that you can use<BR>> for the Ag atom
or any other atom, you can visit the site<BR>>
http://www.emsl.pnl.gov/forms/basisform.html<BR>><BR>>
Christos<BR>><BR>> Quoting "Orlin Blajiev blajiev_-_vub.ac.be"
<OWNER-CHEMISTRY-.-CCL.NET>:<BR>><BR>> <BR>>> Sent to CCL by:
Orlin Blajiev [blajiev- -vub.ac.be]<BR>>> Hi,<BR>>><BR>>>
I will appreciate some help with the following question. I have
the<BR>>> following input for Gaussian-how can I ask for a individual
basis set<BR>>> for Ag as 6-31 is not available
for it.<BR>>><BR>>> %chk=clBHA.chk<BR>>>
%mem=20000000<BR>>> # opt freq b3lyp/6-31g(d) formcheck
output=wfn<BR>>><BR>>> XX clBHAN311.log<BR>>><BR>>>
0 1<BR>>> O 1.03535 -1.04284 0.02249<BR>>> C 0.41990 0.04621
0.23888<BR>>> C -1.06633 0.06016 0.14887<BR>>> C -1.75191
-1.11823 0.41903<BR>>> C -3.13397 -1.16168 0.35358<BR>>> C
-3.82195 -0.01875 0.00104<BR>>> C -3.16803 1.15775
-0.29437<BR>>> C -1.78409 1.19172 -0.22084<BR>>> N 1.03103
1.15471 0.56393<BR>>> H 0.53306 1.97165 0.81387<BR>>> O 2.41620
1.28733 0.63971<BR>>> Ag 3.35043 -0.74343 0.20642<BR>>> H
-1.19437 -1.99336 0.67135<BR>>> H -3.66278 -2.06484
0.56731<BR>>> Cl -5.62080 -0.06847 -0.08841<BR>>> H -3.71992
2.02505 -0.58447<BR>>> H -1.27777 2.09764 -0.48124<BR>>>
<BR><BR><BR>-- <BR>Orlin Blajiev<BR>Department of Metallurgy,
Electrochemistry and Materials
Science<BR>Faculty of Applied Science <BR>Vrije Universiteit
Brussel<BR>Pleinlaan 2, B-1050 Brussels<BR>Belgium
<BR><BR>http://www.vub.ac.be/META/<BR><BR>tel.: 32-(0)2-6293538<BR>fax :
32-(0)2-6293200<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_mess
age<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><B
R></BLOCKQUOTE><BR><BR><BR><DIV><STRONG><FONT color=#800000>Mr. Kaliappan
Muthukumar, <BR>Computational Modelling Group, <BR>Tyndall National
Institute, <BR>University College Cork, <BR>Lee Maltings, Prospect Row,
<BR>Cork, Ireland</FONT></STRONG></DIV> <DIV><STRONG><FONT
color=#7f3f00></FONT></STRONG> </DIV> <DIV><STRONG><FONT
color=#800000>Phone : <FONT color=#0000ff>++
353 21 4904201</FONT> Mobile : </FONT><FONT color=#0000ff>00 353
851616568</FONT></STRON!
G></DIV> <DIV><STRONG><FONT color=#7f3f00><FONT color=#800000>E-
Mail :</FONT> <A href="mailto:muthukumar2k3 :
yahoo.com">muthukumar2k3 : yahoo.com</A>,
<A href="mailto:kmkumar : tyndall.ie">kmkumar : tyndall.ie</A>
</FONT></STRONG></DIV> <DIV><STRONG><FONT color=#7f3f00><FONT
color=#800000>Website :</FONT> <A
href="http://www.tyndall.ie/research/computational-modelling-group/members.h
tml">http://www.tyndall.ie/research/computational-modelling-group/members.ht
ml</A></FONT></STRONG></DIV><p> 
<hr size=1></hr>
Yahoo! India Answers: Share what you know. Learn something new <a
href="http://us.rd.yahoo.com/mail/in/mailanswersshare/*http://in.answers.yah
oo.com/">Click here</a><br>
Catch all the FIFA World Cup 2006 action on Yahoo! India <a
href="http://us.rd.yahoo.com/mail/in/mailfifa/*http://in.sports.yahoo.com/fo
otball/football_fifa.html">Click here</a>
--0-1770479829-1151413342=:57951--http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt