AMBER Archive (2005)

Subject: AMBER: Conformational energy (QM) for parameterization

From: yuann (yuann_at_bioinfo.ndhu.edu.tw)
Date: Fri Aug 05 2005 - 05:09:14 CDT

Dear all,

I'd like to decide one torsional term and found what
described in Junmei Wang, JCC, 2000 (parm99) were
MP4/TZP & GVB-LMP2 energy for comparison. However,
MP4/TZP seems to be supported only on older GAUSSIAN (88
or 90 or 92?) and these versions are not available now.
I've tried to use MP4/6-311G(d,p) ,MP4/TZV or MP4/TZVP
supported by GAUSSIAN 2003 to reproduce the compound energy
after MP2=full/6-31G* optimization, but the result seems
to be somewhat poor than MP4/TZP (compared with the exp. one).
(The case I select for practicing is 2-Methoxytetrahydropyrane,
OCOME g, OME, eq-ax)

Is there any advice for solving this problem? Thank you
very much!

Sincerely,
sychen.

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