From: |
"Hr Dr. S. Shapiro" <toukie ^at^ zui.unizh.ch> |
Date: |
Tue, 14 Nov 1995 17:01:45 +0100 (MET) |
Subject: |
? re MOPAC keywords for COSMO |
Dear Colleagues;
I would like to obtain solvated geometries for some molecules of inter-
est. I can take the Z-matrix for a molecule whose geometry has been "opti-
mised" in the gas phase and use that as an input for either MOPAC7 or MOPAC93
running the COSMO subroutine. Using the keywords
pm3 ef precise nointer eps=78.4 nspa=60
I get an output geometry in a short time, satisfying SCF criteria and with
GRAD values <2. My questions are as follows:
(i) Do I need the keyword "precise" for COSMO runs, particularly
since the final value of GRAD obtained is rarely <0.5?
(ii) Should I use any _other_ keywords to improve the prediction of
the solvated geometries I am seeking? If so, which additional
keywords would you recommend, and how would they advantageously
contribute to the calculation of the solvated geometries that
I seek?
Thanks in advance to all responders.
Sincerely,
(Dr.) S. Shapiro
Inst. f. orale Mikrobiol. u. allg. Immunol.
Zent. f. Zahn-, Mund- u. Kieferheilkd. der Univ. ZH
Plattenstr. 11
Postfach
CH-8028 ZH 3
Internet: toukie %-% at %-% zui.unizh.ch
FAX-nr: ( ... + 1) 261'56'83
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