SEARCH Articles Figures Tables Active electrons, CASSCF/CASPT2 calculations CASPT2N 6-31G*//CASSCF CASPT2N/CASSCF CASSCF (Complete Active Space Self CASSCF /CASPT CASSCF 372 Subject CASSCF MCSCF) theory CASSCF calculation CASSCF calculation, full valence CASSCF configuration CASSCF correlation energy CASSCF keyword CASSCF method CASSCF method state-averaged CASSCF model CASSCF self-consistent field CASSCF state interaction CASSCF wave function CASSCF-CISD CASSCF.,Complete active space SCF CASSCF/AMBER Charge transfer states. CASPT2/CASSCF Complete Active Space Self-Consistent Field CASSCF) method Complete active space CASSCF Complete active space self-consistent field CASSCF) Complete active space self-consistent field CASSCF) approach Complete active space self-consistent field CASSCF) calculations Complete active space self-consistent field CASSCF) technique Complete active space self-consistent field CASSCF) technique, non-adiabatic Complete active space self-consistent field CASSCF/CASPT2 calculations Complete active space self-consistent-field CASSCF) wave function Complete-active-space self-consistent field CASSCF) theory Computational methods CASSCF Computational studies CASSCF calculations Configuration functions CASSCF technique Configuration interaction CASSCF technique Cope rearrangement CASSCF Direct molecular dynamics CASSCF techniques Dynamic correlation CASSCF/CASPT2 calculations Ligand interactions, CASPT2/CASSCF MRCI, CASSCF, theory MRCI-CASSCF Optimisation of the CASSCF Wavefunction SA-CASSCF State average CASSCF State-averaged CASSCF Theoretical calculations MRCI, CASSCF Types of Excited States and Representation with CASSCF