[molpro-user] representation of d/f functions
ceven at rsc.anu.edu.au
Mon Nov 1 07:33:57 GMT 2004
I have performed an MCSCF calculation using Molpro and Columbus. The
energies agree to within 1E-8 hartrees; other observables equally as
The molecular orbitals coefficients agree for all s p functions.
Only the d2-, d1-, d1+, d2+ and f2- molecular coefficients agree.
How are the d and f functions represented in molpro?
Is there a better way to transfer this wavefunction information (eg. by
a molden file)?
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