[molpro-user] CASSCF/MRCI wavefunctions for excited states

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Tue Mar 29 14:29:36 BST 2005

This depends whether you really want all the coefficients, or just the 
big ones for a qualitative print, and whether you want mcscf or mrci. 
But please try the following as a start.


r=1.3 angstrom

Bryan Matthew Wong wrote:
> Hi,
>      My research group is considering purchasing Molpro.  However, I
> would like to know if it can output the information we need before we
> purchase it for our research group.
>      I am trying to calculate the wavefunctions for the diatomic ion,
> CaF+.  I would like to calculate the singlet ground state, the first
> excited state (singlet), and the second excited state (triplet).
>      Does Molpro output the coefficients of each of the excited Slater
> determinants and the molecular orbitals in each of these determinants?
> Will it explicitly output the antisymmetric wavefunction as a sum of
> singly, doubly, etc. Slater determinants?
> Thanks,
> Bryan

More information about the Molpro-user mailing list