[molpro-user] maximum number of primitives, gradient

andrzeja at chemia.uj.edu.pl andrzeja at chemia.uj.edu.pl
Thu Mar 10 22:36:44 GMT 2011

I am trying to perform a state-average CASSCF geometry optimization using
the aug-cc-pVTZ basis set. I have had to tailor the basis set so that it
is written in the segmented format, because MOLPRO informed me that
general contraction basis sets were not accepted by the gradient program.

Unfortunately, the operation required repeating of the same set of
exponents several times, so now it looks as if the number of primitives is
very large
(e.g. 36s15p3d2f for Sulfur) and Molpro said:

 too many primitives, gradient

and aborted.

I cannot change the basis set because it is as part of a series of
calculations. So my question is what is the maximum number of primitives
allowed by the gradient program, ar maybe there is some way to make Molpro
work with the regular general contraction basis sets (like the regular
cc-pVXZ ones).

I'll really appreciate help on this one.
Marcin Andrzejak

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