From owner-chemistry@ccl.net Sun Apr 19 16:35:01 2015 From: "Cina Foroutan-Nejad canyslopus-*-yahoo.co.uk" To: CCL Subject: CCL: Wavefunction file for GAMESS Message-Id: <-51278-150419163345-16563-guteVaMOawWJie7H0rW++g .. server.ccl.net> X-Original-From: Cina Foroutan-Nejad Content-Type: multipart/alternative; boundary="404364280-1797762279-1429475617=:87898" Date: Sun, 19 Apr 2015 21:33:37 +0100 MIME-Version: 1.0 Sent to CCL by: Cina Foroutan-Nejad [canyslopus##yahoo.co.uk] --404364280-1797762279-1429475617=:87898 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable 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.=A0=0A=0A=0AGood luck,=A0=0A=0ACina=0A=0ASent from Y= ahoo Mail on Android=0A=0AFrom:"Tymofii Nikolaienko tim_mail..ukr.net" =0ADate:Sun, 19 Apr, 2015 at 21:40=0ASubject:CCL: Wave= function file for GAMESS=0A=0AYou may try using some options of GAMESS to p= rint MO coefficients into its output file,=0Athen take MOLDEN to open it an= d save in a .molden format.=0AFinally, use Molden2AIM ( http://people.smu.e= du/wzou/program/ ) to convert .molden file to .wfn.=0ASome quantum chemistr= y codes may have different basis function normalization=0Aconventions. To c= heck that your .molden file is OK, JANPA program can help ( http://janpa.sf= .net ) -=0Ait checks for basis function normalization and orthogonality at = the beginning of calculations.=0A=0ATymofii=0A=0A=0A19.04.2015 7:24, Kaushi= k Hatua kaushikhatua[]yahoo.in wrote: =0A=0AG09 has straight forward keywor= d for generation .wfn file. Can anybody know similar keyword for GAMESS=0Ao= r FIREFLY=0A=0ASent from Nokia Lumia =0A=0A --404364280-1797762279-1429475617=:87898 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Years ago I was working with GAMESS it had a keyword for making wfn fil= es. It was simply Bader. But honestly I haven't worked with GAMESS for year= s. I hope it's still there. 

Good luck, 
Cina

Sent from Yahoo Mail on Android

=
<= div style=3D"font-family:Roboto, sans-serif;color:#7e7d80;" id=3D"yMail_cur= sorElementTracker_0.9029148819390684">From:"Tymofii Nikolaienko tim_= mail..ukr.net" <owner-chemistry[A]ccl.net>
Date:Sun, 19 Apr, = 2015 at 21:40
Subject:CCL: Wavefunction file for GAMESS

=0A You may try using some options of GAMESS to print MO coefficien= ts=0A into its output file,
=0A then take MOLDEN to open it and sa= ve in a .molden format.
=0A Finally, use Molden2AIM ( http://people.smu.edu/wzou/program/ ) to=0A = convert .molden file to .wfn.
=0A Some quantum chemistry codes may h= ave different basis function=0A normalization
=0A conventions. To = check that your .molden file is OK, JANPA program=0A can help ( http://janpa.sf.net ) -
=0A it checks for basis= function normalization and orthogonality at the=0A beginning of calcula= tions.
=0A
=0A Tymofii
=0A
=0A
=0A 19.04.2= 015 7:24, Kaushik Hatua kaushikhatua[]yahoo.in wrote:=0A
=0A =0A
=0A
G09=0A has straight forward keywo= rd for generation .wfn file. Can=0A anybody know similar keyword f= or GAMESS
=0A or FIREFLY
=0A
=0A Sent = > from Nokia Lumia
=0A
=0A
=0A
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