Large MP2 geometry optimizations

M A Fox at
Sat Nov 16 13:02:13 GMT 2002

Dear all

I have been using Gaussian packages for years - in particular for
MP2/6-31G* geometry optimizations of molecules with 20-48 atoms. I use the
keywords MP2(stingy) and MAXDISK to limit the disk space (e.g. 16GB)

I have just been using MOLPRO 2000.1 (on the advice of a MOLPRO user) and
find it excellent for MP2/6-31G* geometry optimizations on small molecules
(3-8 atoms) - certainly faster than Gaussian.

I have not succeeded in carrying out MP2 geometry optimizations for larger
molecules - are there such keywords in MOLPRO to enable me to carry out
these optimizations? If not will there be such keywords in the future?


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