[molpro-user] CASSCF/MRCI wavefunctions for excited states
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.
Bryan Matthew Wong wrote:
> 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?
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