Molcas Forum

lizhuzh

Member

Registered: 2023-10-03

Posts: 1

MCLR and Coupled Perturbed MCHF

I am wondering whether (Open)Molcas MCLR will print out the nuclear derivative of MO coefficient (the U matrix defend by Gerratt and Mills (1968)) and the nuclear derivative of CI vector and whether the electronic Hessian (with respect to orbital rotation and CI vector) in the CPMCSCF equation will be printed out.

If so, which file should I take a look at? If not, how should I modify the source code so that OpenMolcas can print these information.

Thanks in advance!