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

Bryan Matthew Wong usagi01 at gmail.com
Tue Mar 29 04:52:24 BST 2005


     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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