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Thomas
thomaspijper@hotmail.com

I have a question about the MCSCF state tracking function. I would like to perform PES scans for a certain molecule on the S0, S1 and S2 surfaces using CASSCF with state averaging over the lowest three roots. However, I expect that root switching with higher lying roots might take place. How should I set the $MCSCF NTRACK value? Should I specify NTRACK=3 in order to track only these three lowest roots, or is it necessary to also include the higher roots that could be involved in switching (and thus specify NTRACK=4 or higher)? Thanks in advance for your help.


Kind regards,
Thom