Molecular symmetry and ab initio calculations. II. Symmetry-Matrix and symmetry-Supermatrix in the Dirac-Fock method


The concepts of symmetry-matrix and s mmetry-supermatrix introduced in article I [ J . Comput. Chew., 10,957 (1989)rcan be generalized to the Dirac-Fock method. By using the semidirect product decomposition of 0, and the linear vector s ace theory, the irreducible representation basis of 0, for any molecular system P 0, or its subgroups) can be deduced… (More)
DOI: 10.1002/(SICI)1096-987X(199605)17:7%3C851::AID-JCC9%3E3.0.CO;2-R


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