[molpro-user] query regarding about cp-mcscf
jayantsrivastava007 at gmail.com
Fri Oct 30 21:11:57 GMT 2015
I have problem in converging cp-mcscf gradiant and nacm(non-adiabatic
coupling coupling matrix) in SA-MCSCF.
I have notice that if cp-mcscf does'nt converge then we can loose it's
accuracy and then it converge, or we can check active space and no. of
It is not possible to ignore this type of problem.
Department of Chemical Sciences
Indian Institute of Science Education and Research Mohali
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