From chemistry-request@ccl.net Mon Jul 5 22:53:15 2004 Received: from mb2i1.ns.pitt.edu (mb2i1.ns.pitt.edu [136.142.185.162]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i663rDV5012514 for ; Mon, 5 Jul 2004 22:53:13 -0500 Received: from CONVERSION-DAEMON by pitt.edu (PMDF V5.2-32 #41462) id <01LC4D2RZNYO004SIF{at}mb2i1.ns.pitt.edu> for chemistry{at}ccl.net; Mon, 5 Jul 2004 23:58:01 EDT Received: from visual1.chem.pitt.edu ([136.142.109.16]) by pitt.edu (PMDF V5.2-32 #41462) with ESMTP id <01LC4D2Q32FA0054K6{at}mb2i1.ns.pitt.edu>; Mon, 05 Jul 2004 23:58:00 -0400 (EDT) Date: Mon, 05 Jul 2004 23:57:58 -0400 From: Kadir Diri Subject: Re: CCL:BSSE correction in g03 In-reply-to: To: Bhabani Shankar Cc: chemistry{at}ccl.net Message-id: <40EA2346.9010505{at}visual1.chem.pitt.edu> MIME-version: 1.0 Content-type: multipart/alternative; boundary="Boundary_(ID_iH+Ijjp+1I1OOgR13T0Umg)" User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en References: <200407020925.i629PO424025{at}socrates-a.ucl.ac.uk> <40E680CC.3060006{at}visual1.chem.pitt.edu> X-Spam-Status: No, hits=3.5 required=7.5 tests=HTML_MESSAGE,HTML_TITLE_EMPTY, NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. --Boundary_(ID_iH+Ijjp+1I1OOgR13T0Umg) Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7bit Hi Bhabani, I don`t think these error messages are from the same output. Anyway, the first error has nothing to do with counterpoise calculations. I think it means a bad wavefunction. Gaussian, starting with G03 has a DFT guess which from time to time fails if you don`t have a simple structure. In calculations on anions, it is sometimes very helpful to take the initial guess from a neutral structure or from already converged wavefunction with different basis set, using guess=read. There are all kinds of options to the guess keyword, including semiempirical methods like INDO which I think was the default in G98. When it comes to the second error, it looks like the program is trying to put the electron on the water part rather than on Cl. Note that you can actually specify charge and multiplicity of each fragment. The following is from the Gaussian online manual (same page I mentioned before): " The preceding Z-matrix also illustrates the use of fragment-specific charge and spin multiplicity specifications. The format of the corresponding input line in this case is: total-charge, total-spin, frag. 1-charge, frag.1 multiplicity, frag. 2 charge, frag. 2 multiplicity " I hope these will solve your problems. kadir Bhabani Shankar wrote: >Dear Mr Kadir, > >Thanks for your reply. >After going through the following link >http://www.gaussian.com/g_ur/k_counterpoise.htm >I knew that this is very straight forward matter, but >there is surprise for me.I tried the examples from this >link.These sample examples work fine.But when I tried >my own system it was showing error.like > > Inaccurate quadrature in CalDSu. > Error termination via Lnk1e in /opt/g03/l401.exe > >The combination of multiplicity 1 and 11 electrons is impossible. > Error termination via Lnk1e in /opt/g03/l301.exe > >I am attaching my .com files below. > ># blyp/6-311G** Counterpoise=2 opt > >cl-water BSSE ghost on water > >-1 1 >O -1.224015 0.000000 1.657776 1 >H -0.384523 0.000000 2.148962 1 >H -0.855551 0.000000 0.733584 1 >Cl 0.648953 0.000000 -0.949691 2 > > >Is there any special trick to handle these halide >ion situation ? > >Please help me. > >Thanks > >Bhabani > > >========================================================================== > >On Sat, 3 Jul 2004, Kadir Diri wrote: > > > >>Hi! Gaussian has the "counterpoise" keyword to calculate that. Check the >>online manual for details and examples, it is very straightforward: >>http://www.gaussian.com/g_ur/k_counterpoise.htm >>kadir >> >>Bhabani Shankar wrote: >> >> >> >>>Can anybody suggest how to calculate BSSE correction >>>in g03 ? I want to calculate BSSE corection for ion-water >>>system. >>> >>>thanks >>>Bhabani >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >> >>-= This is automatically added to each message by the mailing script =- >>To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >>and send your message to: CHEMISTRY{at}ccl.net >> >>Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST{at}ccl.net >>HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs >> >>If your mail is bouncing from CCL.NET domain send it to the maintainer: >>Jan Labanowski, jlabanow{at}nd.edu (read about it on CCL Home Page) >>-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >> >> >> >> >> >> >> --Boundary_(ID_iH+Ijjp+1I1OOgR13T0Umg) Content-type: text/html; charset=us-ascii Content-transfer-encoding: 7bit Hi Bhabani,

I don`t think these error messages are from the same output. Anyway, the first error has nothing to do with counterpoise calculations. I think it means a bad wavefunction. Gaussian, starting with G03 has a DFT guess which from time to time fails if you don`t have a simple structure. In calculations on anions, it is sometimes very helpful to take the initial guess from a neutral structure or from already converged wavefunction with different basis set, using guess=read. There are all kinds of options to the guess keyword, including semiempirical methods like INDO which I think was the default in G98.

When it comes to the second error, it looks like the program is trying to put the electron on the water part rather than on Cl. Note that you can actually specify charge and multiplicity of each fragment. The following is from the Gaussian online manual (same page I mentioned before):
" The preceding Z-matrix also illustrates the use of fragment-specific charge and spin multiplicity specifications. The format of the corresponding input line in this case is:

total-charge, total-spin, frag. 1-charge, frag.1 multiplicity, frag. 2 charge, frag. 2 multiplicity "

I hope these will solve your problems.

kadir


Bhabani Shankar wrote:
Dear Mr Kadir,

Thanks for your reply.
After going through the following link
http://www.gaussian.com/g_ur/k_counterpoise.htm
I knew that this is very straight forward matter, but
there is surprise for me.I tried the examples from this
link.These sample examples work fine.But when I tried
my own system it was showing error.like

 Inaccurate quadrature in CalDSu.
 Error termination via Lnk1e in /opt/g03/l401.exe

The combination of multiplicity 1 and    11 electrons is impossible.
 Error termination via Lnk1e in /opt/g03/l301.exe

I am attaching my .com files below.

# blyp/6-311G** Counterpoise=2 opt

cl-water BSSE ghost on water

-1 1
O    -1.224015     0.000000     1.657776  1
H    -0.384523     0.000000     2.148962  1
H    -0.855551     0.000000     0.733584  1
Cl    0.648953     0.000000    -0.949691  2


Is there any special trick to handle these halide
ion situation ?

Please help me.

Thanks

Bhabani


==========================================================================

On Sat, 3 Jul 2004, Kadir Diri wrote:

  
Hi! Gaussian has the "counterpoise" keyword to calculate that. Check the
online manual for details and examples, it is very straightforward:
http://www.gaussian.com/g_ur/k_counterpoise.htm
kadir

Bhabani Shankar wrote:

    
Can anybody suggest how to calculate BSSE correction
in g03 ? I want to calculate BSSE corection for ion-water
system.

thanks
Bhabani











      

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--Boundary_(ID_iH+Ijjp+1I1OOgR13T0Umg)-- From chemistry-request@ccl.net Mon Jul 5 17:52:10 2004 Received: from mail2.iitk.ac.in (delhi-203.197.196-2.vsnl.net.in [203.197.196.2] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i65Mq8V5004555 for ; Mon, 5 Jul 2004 17:52:09 -0500 Received: from antivirus.cc.iitk.ac.in (antivirus.cc.iitk.ac.in [172.31.1.102]) by mail2.iitk.ac.in (8.12.8/8.12.8) with SMTP id i65NKO7L004257; Tue, 6 Jul 2004 04:50:25 +0530 Received: (from apah [172.31.1.6]) by antivirus.cc.iitk.ac.in (SAVSMTP 3.1.0.29) with SMTP id M2004070604324805912 ; Tue, 06 Jul 2004 04:32:48 +0530 Date: Tue, 6 Jul 2004 04:08:44 +0530 (IST) From: Bhabani Shankar X-X-Sender: mbhabani)at(apah.cc.iitk.ac.in To: Kadir Diri cc: chemistry)at(ccl.net Subject: Re: CCL:BSSE correction in g03 In-Reply-To: <40E680CC.3060006)at(visual1.chem.pitt.edu> Message-ID: References: <200407020925.i629PO424025)at(socrates-a.ucl.ac.uk> <40E680CC.3060006)at(visual1.chem.pitt.edu> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Mr Kadir, Thanks for your reply. After going through the following link http://www.gaussian.com/g_ur/k_counterpoise.htm I knew that this is very straight forward matter, but there is surprise for me.I tried the examples from this link.These sample examples work fine.But when I tried my own system it was showing error.like Inaccurate quadrature in CalDSu. Error termination via Lnk1e in /opt/g03/l401.exe The combination of multiplicity 1 and 11 electrons is impossible. Error termination via Lnk1e in /opt/g03/l301.exe I am attaching my .com files below. # blyp/6-311G** Counterpoise=2 opt cl-water BSSE ghost on water -1 1 O -1.224015 0.000000 1.657776 1 H -0.384523 0.000000 2.148962 1 H -0.855551 0.000000 0.733584 1 Cl 0.648953 0.000000 -0.949691 2 Is there any special trick to handle these halide ion situation ? Please help me. Thanks Bhabani ========================================================================== On Sat, 3 Jul 2004, Kadir Diri wrote: > Hi! Gaussian has the "counterpoise" keyword to calculate that. Check the > online manual for details and examples, it is very straightforward: > http://www.gaussian.com/g_ur/k_counterpoise.htm > kadir > > Bhabani Shankar wrote: > > >Can anybody suggest how to calculate BSSE correction > >in g03 ? I want to calculate BSSE corection for ion-water > >system. > > > >thanks > >Bhabani > > > > > > > > > > > > > > > > > > > > > > > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY)at(ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST)at(ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow)at(nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > From chemistry-request@ccl.net Tue Jul 6 10:22:56 2004 Received: from sandmail01.sd.accelrys.com (fw1.sd.accelrys.com [209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i66FMtd8006570 for ; Tue, 6 Jul 2004 10:22:55 -0500 Expiry-Date: Thu, 30 Sep 2004 -1:-1:-1 +0000 Reply-To: workshops!at!accelrys.com To: chemistry!at!ccl.net Subject: CCL: Accelrys Customer Training In September MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Jeff Nauss Date: Tue, 6 Jul 2004 08:31:16 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.0.3|September 18, 2003) at 07/06/2004 08:31:18, Serialize complete at 07/06/2004 08:31:18 Content-Type: text/plain; charset="US-ASCII" X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Accelrys Inc. are holding the following training workshops during September 2004. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. Costs are $600 per day for commercial, $520 per day for government and $380 per day for academic. MOLECULAR MODELING Introduction to DS Modeling 1.1 21-22 September in Cambridge, UK Structure Based Design with DS Modeling 1.2 23 September in Cambridge, UK For course details and registration see: http://www.accelrys.com/training/macro/schedule.html and http://www.accelrys.com/training/rdd/schedule.html MATERIALS MODELING Introduction to Materials Studio 21st September in San Diego, CA Introduction to Polymer Modeling 22-23 September in San Diego, CA For course details and registration see: http://www.accelrys.com/training/matsci/schedule.html BIOINFORMATICS Wisconsin Package and SeqLab 14-15 September in Cambridge, UK Introduction to SeqWeb 16 September in Cambridge, UK Introduction to DS Gene 17 September in Cambridge, UK For course details and registration see: http://www.accelrys.com/training/bioinf/schedule.html For any additional information or queries please contact workshops!at!accelrys.com. -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 9685 Scranton Road San Diego, CA 92121-1761 Phone: 858-799-5555 Fax: 858-799-5100 E-mail: jnauss!at!accelrys.com http://www.accelrys.com/training