[molpro-user] Error when calculating couplings
Rana Zahdeh
ranazahdeh at hotmail.com
Wed Mar 30 08:03:30 BST 2011
Dear Molpro users,
I am running molpro 2008. I want to calculate the couplings (using: ci, noexce)
I have faced an error message saying:
TOO MANY ACTIVE ORBITALS: 33 THIS VERSION ALLOWS 32
Any workouts around this problem? how can I have the couplings calculated for active space of
occ, 40
closed, 32
in molpro 2010?
my input file is attached to this email.
Thanks in advance.
Rana.
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