Abstract
AbstractFollowing 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
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