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SCF theory of intermolecular interactions without basis set superposition error

✍ Scribed by I. Mayer; Á. Vibök

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
530 KB
Volume
136
Category
Article
ISSN
0009-2614

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✦ Synopsis

Special SCF LCAO MO type equations are derived, permitting "supermolecule" calculations for intermolecular interactions, excluding basis set superposition error (BSSE) from the beginning on the basis of the "chemical Hamiltonian approach". (No additional "monomer" calculations are necessary to correct for BSSE.) The formalism excluding the BSSE results in a non-Hermitean Fock matrix; an algorithm is proposed to obtain the required molecular orbitals, in which no integral transformation is needed.

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