Problem with CI with no excitations option (bug?)
sronen at post.tau.ac.il
Sun Dec 7 12:58:04 GMT 2003
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,
School of Chemistry
Tel Aviv University
Tel Aviv 69978
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