CCL:G: difference in G89 and G03



 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