[molpro-user] AVQZ basis for Na?

[Gerald Knizia]

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
>
> basis=AVQZ
>
> for a sodium atom?

you can use
   gprint,basis
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). 
-- 
Gerald Knizia