All Questions
Tagged with multi-reference ab-initio
1
question
12
votes
2
answers
2k
views
How does optimizing the molecular orbital coefficients in CASSCF improve its multi-reference capabilties?
The complete active space self-consistent field (CASSCF) method is a special kind of multi-configurational SCF procedure, attempting to combine Hartree-Fock (HF) and configuration interaction (CI). In ...