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

[Peter Knowles]

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.

Peter

geometry={be;h,be,r}
r=1.3 angstrom
set,nelec=4
rhf
gprint,orbital
mcscf;print,civector;wf,4,1;state,2
mrci;state,2



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