Symmetry adaptation of configuration basis in MCSCF method

Summary

A novel approach of space symmetry adaptation is developed for multiconfigurational (MC) functions in fully optimized reaction space and complete active space SCF calculations. The bonded tableau and two box symmetric tableau are basic representations (rep) of configuration functions; the group symmetric localized orbitals are used as one-electron orbitals. The method is proposed for generating a complete and orthonormal set of MC single excited functions. The redundant variable in MCSCF can be eliminated by symmetry adaptation.