Gaussian or Gamess orbitals -> Molpro
Olga Dmitrenko
odmitr at UDel.Edu
Sat Mar 2 19:24:50 GMT 2002
Dear Molpro Users,
I have optimized quite complicated transition structure by CASSCF(12
electrons and
12 orbitals) using Gaussian98 and Gamess program packages. Thus, I have
geometry
and knowledge on the active space needed. Now I need to do CASPT2 on this
transition structure and, naturally, I do want to do this in the easiest
way.
*Does anyone know, if there is a possibility to convert check-point file
from Gaussian
or Gamess optimized MOs to Molpro file in order to be able to read it for
CASPT2
calculation?
*What is the easiest way to visualize orbitals that are used in Molpro
calculation?
I would highly appreciate any advice/comment. Thanks,
Olga
Dr. Olga Dmitrenko
Department of Chemistry and Biochemistry
University of Delaware, Newark
Delaware 19716, USA
odmitr at udel.edu
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