[molpro-user] maximum number of primitives, gradient

[Kirk Peterson]

Dear Marcin,

instead of using the old state-averaged CASSCF gradient code, which as you mention won't allow general contractions,
use the newer rs2 gradients instead.  Just add a noexc option to the rs2 line.  See section 40.1.5 in the manual.  Here is the
OH example :

geometry={o;h,o,r}
r=1.83
{multi;wf,9,2,1;wf,9,3,1;wf,9,1,1}      !state averaged casscf for X(2PI) and A(2SIGMA)
{rs2;noexc;wf,9,1,1}                    !compute A(2SIGMA) energy at casscf level
optg                                  !optimize geometry for A(2SIGMA) state


regards,

Kirk


On Mar 10, 2011, at 2:36 PM, andrzeja at chemia.uj.edu.pl wrote:

> 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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