CCL:G: difference in G89 and G03
- From: "David Hose"
<Anthrax_brothers===hotmail.com>
- Subject: CCL:G: difference in G89 and G03
- Date: Fri, 7 Nov 2008 20:09:47 -0500
Sent to CCL by: "David Hose" [Anthrax_brothers::hotmail.com]
Alex,
The G03 manual is wrong, at least regarding the --Link1-- example quoted. The
temperature and
pressure you want to obtain the thermochemical data for, is now part of the
route
selection/command line. e.g.
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
TEMPERATURE=373
PRESSURE=1.5
btw, to change the PCM temperature you need to use the option TABS=temperature.
See http://www.gaussian.com/g_ur/k_scrf.htm
Regards,
Dave.
________
Sent to CCL by: "Alex Rudn" [rudikk99[#]yahoo.com]
Dear CCLers,
I want to calculate a molecule with different temperatures and in solvent. I
used to do it on old G98
and it worked. Now I submitted the very same file to G03 and got error massage.
Have somebody
seen 2this before? How to fix it?
Input file that works in G83 and does not work on G03:
_________________________________
chk=hf_fts_ts_ts.chk
%mem=6MW
%nproc=1
# freq=noraman rb3lyp/3-21g
freq
0 1
H
F 1 R
R=0.9161
--Link1--
%chk=hf_fts_ts_ts
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
300.0 1.0