From owner-chemistry@ccl.net Sun Apr 19 18:15:01 2015 From: "James Buchwald buchwj###rpi.edu" To: CCL Subject: CCL: Wavefunction file for GAMESS Message-Id: <-51279-150419175748-18658-1uPJ2Vd5O2A4mhgKxk7buw*server.ccl.net> X-Original-From: James Buchwald Content-Type: multipart/alternative; boundary="------------050209060706060200000807" Date: Sun, 19 Apr 2015 17:57:37 -0400 MIME-Version: 1.0 Sent to CCL by: James Buchwald [buchwj : rpi.edu] This is a multi-part message in MIME format. --------------050209060706060200000807 Content-Type: text/plain; charset=windows-1252; format=flowed Content-Transfer-Encoding: 7bit Yes, the keyword is still there. Including AIMPAC=.TRUE. in your $CONTRL section will tell GAMESS to punch a WFN file. Best, James On 4/19/2015 4:33 PM, Cina Foroutan-Nejad canyslopus-*-yahoo.co.uk wrote: > Years ago I was working with GAMESS it had a keyword for making wfn > files. It was simply Bader. But honestly I haven't worked with GAMESS > for years. I hope it's still there. > > Good luck, > Cina > > Sent from Yahoo Mail on Android > > > ------------------------------------------------------------------------ > *From*:"Tymofii Nikolaienko tim_mail..ukr.net" > *Date*:Sun, 19 Apr, 2015 at 21:40 > *Subject*:CCL: Wavefunction file for GAMESS > > You may try using some options of GAMESS to print MO coefficients into > its output file, > then take MOLDEN to open it and save in a .molden format. > Finally, use Molden2AIM ( http://people.smu.edu/wzou/program/ ) to > convert .molden file to .wfn. > Some quantum chemistry codes may have different basis function > normalization > conventions. To check that your .molden file is OK, JANPA program can > help ( http://janpa.sf.net ) - > it checks for basis function normalization and orthogonality at the > beginning of calculations. > > Tymofii > > > 19.04.2015 7:24, Kaushik Hatua kaushikhatua[]yahoo.in wrote: >> G09 has straight forward keyword for generation .wfn file. Can >> anybody know similar keyword for GAMESS >> or FIREFLY >> >> Sent > from Nokia Lumia > -- James R. Buchwald Doctoral Candidate, Dept. of Chemistry and Chemical Biology Rensselaer Polytechnic Institute Graduate Researcher, Dinolfo Laboratory Teaching Assistant, Experimental Chemistry IV --------------050209060706060200000807 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: 8bit Yes, the keyword is still there.  Including AIMPAC=.TRUE. in your $CONTRL section will tell GAMESS to punch a WFN file.

Best,
James

On 4/19/2015 4:33 PM, Cina Foroutan-Nejad canyslopus-*-yahoo.co.uk wrote:
Years ago I was working with GAMESS it had a keyword for making wfn files. It was simply Bader. But honestly I haven't worked with GAMESS for years. I hope it's still there. 

Good luck, 
Cina

Sent from Yahoo Mail on Android

From:"Tymofii Nikolaienko tim_mail..ukr.net" <owner-chemistry*|*ccl.net>
Date:Sun, 19 Apr, 2015 at 21:40
Subject:CCL: Wavefunction file for GAMESS

You may try using some options of GAMESS to print MO coefficients into its output file,
then take MOLDEN to open it and save in a .molden format.
Finally, use Molden2AIM ( http://people.smu.edu/wzou/program/ ) to convert .molden file to .wfn.
Some quantum chemistry codes may have different basis function normalization
conventions. To check that your .molden file is OK, JANPA program can help ( http://janpa.sf.net ) -
it checks for basis function normalization and orthogonality at the beginning of calculations.

Tymofii


19.04.2015 7:24, Kaushik Hatua kaushikhatua[]yahoo.in wrote:
G09 has straight forward keyword for generation .wfn file. Can anybody know similar keyword for GAMESS
or FIREFLY

Sent > from Nokia Lumia 

-- 
James R. Buchwald
Doctoral Candidate, Dept. of Chemistry and Chemical Biology
Rensselaer Polytechnic Institute
Graduate Researcher, Dinolfo Laboratory
Teaching Assistant, Experimental Chemistry IV
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