Orbitals in Molpro

Elmer Valderrama Elmer.Valderrama at nottingham.ac.uk
Thu Mar 14 12:19:44 GMT 2002

the scheme of function contraction is different. Use the 
input stream format of the basis set and the results will coincide.

On Wed, 13 Mar 2002 sasha at okra.cchem.berkeley.edu wrote:

> 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
> results: 
> 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.
> regards
> Alex

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