|
Hello,
I've asked this question before, but got no reply.
Perhaps someone can help me now.
I'm computing a surface and calculating two states
(with MCSCF) and the nonadiabatic couplings between them. To calculate the
nonadiabatic coupling I need to run CI with the no
excitations option after the multi program. The problem is this: The
CI
doesn't converge in 50 iterations and the program
exits with error, even though the multi program converged.
As far as I understand the CI with no excitations
should be equivalent to the multi, so why is the problem? is this a
bug?
Many thanks in advance,
Shai Ronen
School of Chemistry Tel Aviv University Tel Aviv 69978 Israel Phone: 972-3-6405910 Fax: 972-3-6405911 |
