Hi,
I've been having some problems with SA-MCSCF / MRCI geometry optimization calcs, which is possibly a program bug (I'm using 2002.6 at apac.edu.au). Or maybe the input requirments have changed from 2002.3 to 2002.6? It seems that no matter what wave function I specify in the CI calc, that the wave function that used for the geometry opt is the first listed in the SA-MCSCF calc. For example,
multi; wf,23,1,1;wf,23,2,1;wf,23,3,1;wf,23,4,1; ci; wf,23,2,1; optg;
will optimize the geometry of the wf,23,1,1 state! Similarly,
multi; wf,23,2,1;wf,23,3,1;wf,23,4,1; ci; wf,23,4,1; optg;
will optimize the geom of the wf,23,2,1 state. It seems that the MRCI wave function is not being stored/recognised by the optg code?
I've attached an example output illustrating this problem. Running 2002.3 I don't see this error.
Best wishes Dave
------------------------------------------------------------------------ David Wilson, PhD Postdoctoral Fellow Department of Chemistry Ph: +47 2285 5432 University of Oslo Fax: +47 2285 5441 Postbox 1033 Blindern Email: [EMAIL PROTECTED] N-0315 Oslo, Norway www: http://www.uio.no/~davidwi
