Subject: MOLPRO

From: "Frederick Bennett" <[email-masked]>
Date: Tue, 7 Jun 94 17:53:10 +0200

Hi everyone,
            I am trying to calculate some excited state CASSCF wavefunctions
and am having a bit of difficulty. I am using Knowles and Werners MULTI
program as implemented in GAMESS-UK. MULTI is the choice mcscf program as I
am dealing with rather large ci expansions in the CAS. The problem is that
when I optimise only one root (ie ground state for a given spin/symm) there
is no problem at all. When I choice for a higher root I get the problem
below in the first internal optimisation.

non zero p-space gradient; istate,j,jj,sigma:    1     1453  -0.7242E-01    

I am afraid that I can't figure a solution. I tried to not carry out the
internal optimisation and just diagonalise the ci before the newton-raphson
optimisation. It seems however, that the implementation of multi in
GAMESS-UK does not allow this choice. You have no choice but to run the
internal optimisation in each step. I am not sure but I think that a
straight davidsons diagonalisation would do the trick and solve the problem.

Does anybody have any clues???

Thanks

Fred

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Papernet Address :  Frederick R. Bennett
                    Institute for Physical Chemistry
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