General Excited State Methods

To use direct dynamics for the study of non-adiabatic systems it is necessary to be able to efficiently and accurately calculate electronic wave functions for excited states. In recent years, density functional theory (DFT) has been gaining ground over traditional Hartree-Fock based SCF calculations for the treatment of the ground state of large molecules. Recent advances mean that so-called time-dependent DFT methods are now also being applied to excited states. Even so, at present, the best general methods for the treatment of the photochemistry of polyatomic organic molecules are MCSCF methods, of which the CASSCF method is particularly powerful. 

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