Orbitals in Molpro

sasha at okra.cchem.berkeley.edu sasha at okra.cchem.berkeley.edu
Thu Mar 14 03:23:19 GMT 2002

Dear Molpro users,
	I'm attempting to extract a trial wave function from Molpro to be
used in a set of QMC calculations.  As a first test I am using the  
hydrogen atom with HF and the cc-pVDZ basis, turning off the symmetry and
using cartesian basis functions.  Compare the resulting orbital
coefficients from those obtained using GAMESS and Gaussian, the
coefficients obtained in MOLPRO are rather different. I've enclosed the

MOLPRO:     1.000001   -0.000001    0.000000     0.000000   0.000000
GAMESS/G98  0.587634722 0.501238983 0.00000000   0.00000000 0.00000000

Can any one explain why this difference occurs? Is there a way to
transfrom from one set to another? Any information is greatly appreciated.

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