For
Firefly v8 the AIMPAC variable was changed to be integer, rather than logical.
Instead of AIMPAC=.t. one should now use AIMPAC=1 In addition, it is possible to
set AIMPAC=2, this will change printout for UHF wavefunctions to print separate
data for alpha and beta orbitals rather than unified data for UFH natural
orbitals.
Jim
From:
owner-chemistry+jimkress35==gmail.com.:.ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com.:.ccl.net] On Behalf Of
James Buchwald buchwj###rpi.edu
Sent: Sunday, April 19, 2015 5:58
PM
To: Kress, Jim
Subject: CCL: Wavefunction file for
GAMESS
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. 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