机译:State-averaged CASSCF with polarizable continuum model for studying photoreactions in solvents: Energies, analytical nuclear gradients, and non-adiabatic couplings
Univ Calif Davis;
SELF-CONSISTENT-FIELD; GRAPHICAL PROCESSING UNITS; SPACE SCF METHOD; QUANTUM-CHEMISTRY; CONFIGURATION-INTERACTION; CONICAL INTERSECTIONS; MOLECULAR-DYNAMICS; LINEAR-RESPONSE; WATER MODEL; SOLVATION;