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Optimization of molecular electronic structure calculations. 2. Calculation of symmetry-reduced matrix elements

✍ Scribed by A. B. Kovrikov

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 324 KB
Volume: 38
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560380303

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✦ Synopsis

Abstract

A suggested formalism of the local symmetricized orbitals in conjunction with the selection technique for independent blocks of integrals in an original basis is used for a construction of multielectron Hamiltonian matrix elements in the symmetry orbital basis. The optimal molecular electronic structure calculation algorithm with the Hartree–Fock–Roothaan method in the symmetricized basis was obtained as a result. The minimal number of fundamentally distinguished (symmetry attributed) elements both in original and in symmetricized basis is used in the calculations.

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