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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section03


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).


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