期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 90, 期 1, 页码 89-91出版社
JOHN WILEY & SONS INC
DOI: 10.1002/qua.982
关键词
chemical Hamiltonian approach (CHA); intermolecular interaction; Hermitization; Fock matrix; Hermitian CHA Fock Matrix
Following a remark of Lowdin, a technique is developed permitting one to formulate the BSSE-fee SCF equations of the chemical Hamiltonian approach (CHA) by using a Hermitian Fock matrix. Contrary to the usual CHA practice, the energy is also calculated with the means of the same Fock matrix. This scheme reproduces exactly the CHA-SCF results usually obtained by using a non-Hermitian Fock matrix for computing the orbitals and a conventional Hermitian one for computing the energy. (C) 2002 Wiley Periodicals, Inc. Int.
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