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Hermitian Fock matrix in the chemical Hamiltonian approach: Fulfilling Löwdin's prediction *
Author(s) -
Mayer I.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.982
Subject(s) - fock matrix , hermitian matrix , fock space , hamiltonian (control theory) , quantum chemical , hamiltonian matrix , quantum mechanics , atomic orbital , matrix (chemical analysis) , fock state , computational chemistry , mathematical physics , chemistry , physics , mathematics , symmetric matrix , molecule , eigenvalues and eigenvectors , electron , mathematical optimization , chromatography
Following a remark of Löwdin, 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. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002