[molpro-user] too many primitives, gradient (AGAIN)
Snake
zolidus at gmail.com
Wed Nov 19 05:32:56 GMT 2014
I am trying to calculate a conical intersection to the CASSCF level
of theory using the Roos basis set (ANO) with the following scheme of
contraction (C,4s3p2d/H3s2p).
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. 56s,27p,8d for Carbon) and Molpro said:
too many primitives, gradient
and aborted.
I am aware that can be calculated SA-MCSCF gradients using SEWARD program
(through the rs2 module using directive NOEXEC), but that does not work for
the non adiabatic copling matrix.
My question is, what is the maximum number of primitives allowed by the
gradient program?, or, there is some way to make Molpro
work with the regular general contraction basis sets?
Thanks in advance
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