Modification of Guest and Saunders open shell SCF equations to exclude BSSE from molecular interaction calculations |
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Authors: | A Famulari E Gianinetti M Raimondi M Sironi I Vandoni |
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Institution: | (1) Dipartimento di Chimica Fisica ed Elettrochimica, Università degli Studi di Milano, Centro CNR-CSRSRC, Via Golgi 19, I-20133 Milano, Italy, IT |
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Abstract: | The self-consistent field (SCF) for molecularinteractions algorithm, particularly devised to compute intermolecular interactions,
is extended to the case in which one of the two interacting fragments is an open shell system. The method excludes the basis
set superposition error in an a priori fashion. To preserve the simplicity of the standard SCF procedure, Guest and Saunders
equations concerning the open shell fragment are modified at the cost of a negligible complication with respect to the usual
algorithm.
Received: 27 May 1997 / Accepted: 29 May 1998 / Published online: 18 September 1998 |
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Keywords: | : Basis set superposition error Intermolecular interactions Restricted open shell Hartree-Fock Self-consistent field for molecular interactions |
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