[molpro-user] representation of d/f functions

Chris Evenhuis 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)?


Chris Evenhuis

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