Dear Vlad,
If you have the checkpoint file for the run you could simply restart
your Gaussian job from the checkpoint file.
I.e.
%chk=checkpointfile.chk
#p HF/6-31G* Geom=Check Guess=Read Opt=restart SCF=restart POP=MK
iop(6/33=2)
This should run very quickly converging in a single SCF cycle you should
then have the relevant data in the output file. Note, if the restart
doesn't work just run it with just the Geom=Check and Guess=Read
keywords and it should still converge very quickly.
Yours Sincerely
Ross Walker
/\
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|\oss Walker
| Imperial College of Science, Technology & Medicine |
| Department of Chemistry | Theoretical Division |
| Tel:- +44 20 759(45851) |
| EMail:-
http://www.rosswalker.co.uk/ |
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-----Original Message-----
From: Vlad Cojocaru [mailto:Vlad.Cojocaru_at_mpi-bpc.mpg.de]
Sent: 17 April 2002 13:37
To: amber_at_heimdal.compchem.ucsf.edu
Subject: RESP charges
The problem is that I have already done my calculations wit g94 and what
they suggest there is a change in the input for Gaussian (iop). Since
the calculations took a lot of time for the residues that I have I would
not like to redo all the g94 calculations again.
I have done HF/6-31G* OPT POP=MK so I have the results. Is there another
way to generate RESP charges from the ESP charges that I already have?
vlad
--
Vlad Cojocaru
Max Planck Institut for Biophysical Chemistry
Deparment: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1389
e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
Home Address: Gutenbergstrasse 26/8
37075 Goettingen, Germany
Home tel. number: ++49-551-9963204
Mobile: ++49-179-6851586
alternative email: johhnny_ar_at_yahoo.com
Received on Wed Apr 17 2002 - 06:21:37 PDT
