[molpro-user] AVQZ basis for Na?
knizia at theochem.uni-stuttgart.de
Fri Nov 7 20:15:43 GMT 2008
On Friday 07 November 2008 18:28, Cristopher Camacho wrote:
> Is it possible to know which is the exact basis set used by Molpro when I
> ask for
> for a sodium atom?
you can use
which will tell you exactly which GTO coefficients and contractions are used.
When comparing results to other programs, different angular function bases are
a common cause of confusion. You can switch them using
"cartesian"/"spherical" commands, respectively (AVQZ should be used with
spherical functions, which is the default).
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