[molpro-user] Spin-orbit coupling calculation problem in CI program - Number of Active orbitals
tom.solomek at gmail.com
Thu Oct 11 15:03:28 BST 2012
Dear Molpro users,
I've been trying to calculate the spin-orbit couplings for a series of
molecules, which span up to 100 electrons. When I run my calculations I can
find the following error printed once the CI program is entered.
TOO MANY ACTIVE ORBITALS: 35 THIS VERSION ALLOWS 32
I somehow sorted the problem out and I verified my reasoning from couple of
posts to the molpro-user mailing list. The obvious solution would be
increasing the number of frozen-core orbitals which I apparantly did but
with no success. Is there any specific reason why this didn't work in this
particular case or did I miss something obvious?
This is my input together with the "core" directive.
occ, 47; closed,37;
This particular molecule has 12 heavy atoms. I need to use (10,10) active
space for CASSCF wavefunction. I expected the "core" directive to cut
orbitals 3 more from the active orbitals in CI program to get to the
maximal number of allowed orbitals (32; 47-15). However, it seems that the
program still counts only the inner-shell orbitals of heavy atoms, i.e. 12
(47-12). When I increased the number of frozen-core orbitals to 18, nothing
has changed and the job crashed. What might be wrong?
Thank you for any help with this. Cheers
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