SEARCH Articles Figures Tables Activation space Active space CASSCF (Complete Active Space Self CASSCF.,Complete active space SCF Complete Active Space Self-Consistent Field CASSCF) method Complete active space CASSCF Complete active space SCF method Complete active space calculation Complete active space method Complete active space perturbation Complete active space perturbation theory Complete active space perturbation theory CASPT2) calculations Complete active space second-order Complete active space second-order field Complete active space self consistent field method Complete active space self-consistent Complete active space self-consistent field 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 calculations, with Complete active space self-consistent field geometries Complete active space self-consistent field second-order Complete active space self-consistent field spin contamination Complete active space self-consistent field systems Complete active space self-consistent field valence bond theory Complete active space self-consistent field wave function Complete active space self-consistent field wavefunctions Complete active space self-consistent fields coupled-cluster theory Complete active space self-consistent fields electronic structure Complete active space self-consistent held Complete active space self-consistent-field CASSCF) wave function Complete active space state interaction Complete active space valence bond application Complete active space valence bonds Complete active space valence bonds CASVB) Complete active space wave functions Complete-active space self-consistent field model Complete-active-space configuration-interaction Complete-active-space self-consistent field CASSCF) theory Complete-active-space self-consistent field wavefunction Direct molecular dynamics, complete active space self-consistent field Electronic structure computations complete active-space Molecular orbital theory complete active space self-consistent field Perturbation theory complete active space second-order Quasi-complete active space Quasi-complete active space self-consistent Quasi-complete active space self-consistent fields SCF complete active-space Self-consistent field method complete active space, combination with Valence bond structure complete active space self-consistent field Valence complete active space self-consistent field Valence complete active space self-consistent field methods