[molpro-user] Force No Core Orbitals with RS2
Brian H Solis
bhs136 at psu.edu
Thu Mar 10 18:03:56 GMT 2011
Hello MolPro experts!
I am attempting to do CASPT2 on a relatively large molecule with RS2. However,
due to the number of active orbitals, I must use RS2C instead of RS2. As I
understand it, RS2C doesn't have access to electron densities and gradients.
What I'm really after are dipole moments after the perturbation. Is there a
way I can use RS2 with zero core orbitals, so the "active" orbitals remain
below 32? I am able to do CASSCF with zero core orbitals but once RS2 starts
it automatically puts them back.
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