Gaussian or Gamess orbitals -> Molpro

[Peter Knowles]

At Sat, 02 Mar 2002 14:24:50 -0500, Olga Dmitrenko wrote:
> *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?

I'm not aware of any such interface, and to write it in a general way
would take some work to take care of symmetry etc. But why not simply
use the MCSCF code in Molpro? Getting the geometry in (Z matrix or
xyz) should be no problem.

> *What is the easiest way to visualize orbitals that are used in Molpro
> calculation?

There is a documented interface to the Molden (
http://www.cmbi.kun.nl/~schaft/molden/molden.html ) program.

--
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/