[molpro-user] getting the state average MO in a multi computation
FRemacle at ulg.ac.be
Wed Dec 30 10:29:39 GMT 2009
We are using molpro and the multi keyword to compute excited states.
We then need to build a one electron rho matrix for a given
superposition of these excited states.
for this, we need the LCAO coefficients of the average MO's that are
used to build the CSF's , whose integer occupation numbers are listed
below the subtitle 'CI vectors' in the molpro output.
We would like to know which keyword we need to use to dump the matrix
for these LCAO coefficients.
As far as we understand, these are not the LCAO of the state averaged
natural orbitals that diagonalize the state averaged rho matrix.
Could you kindly tell us how to proceed?
Many thanks in advance ,
Best wishes for the New Year,
More information about the Molpro-user