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173. HEDIAG: Diatomic Molecule Symmetry Eigenfunctions
by Direct Diagonalization
by Henry F. Schaefer III, Department of Chemistry, University of California, Berkeley, California 94720 Linear combinations of Slater determinants are constructed which are eigenfunctions of the operators , Sz, , , and i ( for S states only, and i homonuclear diatomics only).Eigenfunctions of and are determined by direct diagonalization of the matrix . Such eigenfunctions are of considerable importance in the computation of accurate configuration interaction wave functions for diatomic molecules. FORTRAN IV Lines of Code: 842 Recommended Citation: H. F. Schaefer III, QCPE 11, 173 (1970). |