[molpro-user] Gradients for SA-CASSCF
tuf65152 at temple.edu
Fri Dec 23 10:21:37 CET 2016
I would like to compute gradients for SA-CASSCF,
and I first tried with CPMCSCF, but I got an error shown below since my
calculation includes external point charges.
Lattice gradient not implemented for sa-mcscf
It can be done using the rs2 gradient code.
Use for this purpose rs2;noexc
The problem is that my system has larger active orbitals than what rs2 can
so I cannot use rs2.
It seems that there must be some way to circumvent this problem
since I could compute the gradients if my system had smaller active space.
Does anyone have an idea how to circumvent this problem?
I would really appreciate any help or suggestions
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