[molpro-user] Derivative coupling

Rameswar Bhattacharjee rameswarb22 at gmail.com
Wed Jun 25 11:06:40 BST 2014

I am trying to calculate the derivative coupling between two states namely
1.1 and 2.6. The programs terminates with a message "Non-adiabatic coupling
only for same state symmetry". Is there a way, I can calculate the
derivative coupling between states of different symmetry in
MOLPnon-adiabatic coupling can be calculated between states of the same

Also, the derivative coupling program does not allow defining frozen/core
orbitals (comment: kraft: no frozen core possible with SA_MC) which leads
to a very large occupied space for heavy molecules like Ge3H3 requiring
large memory. Is there a way, we can choose the important (active) orbitals
and then do a derivative coupling between states of different symmetry?

Thanking You

*"The man who makes no mistakes does not usually make anything."*
*                                  Edward John Phelps (1822-1900)*

Rameswar Bhattacharjee
Junior Research Fellow
Dept. of Spectroscopy
Indian Association for the Cultivation of Science
Jadavpur, Kolkata-32
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