An algorithm for the construction of fully symmetry adapted Fock matrices for molecular Hattre+Fock calculations

Abstract

Algorithms which permit the construction of fully symmetry adapted Fock matrices ale presented for cases where the basis functions and integrals are obtained using only the symmetry of a subgroup of the full pointgroupof the system. In this way fully symmetry-adapted SCF MOs may be obtained even for open shell systems. Computationally, the algorithms are… (More)
DOI: 10.1016/0097-8485(77)80007-7

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