Roothaan equations have been modified in a previous work with the aim of avoiding BSSE at the Hartree-Fock level of theory. The resulting scheme, called SCF-MI (Self Consistent Field for Molecular Interactions), underlines its special usefulness for the computation of intermolecular interactions. In the present work we present the generalisation of the theory to the case of K interacting fragments one of which may be described by an open shell configuration. This extension implies a drastic modification of the procedure which is here reported in full detail. The method provides a complete a priori elimination of the BSSE while taking into account the natural non orthogonality of the MO's of the interacting fragments.

Extension of the SCF-MI Method to the Case of K Fragments one of which is an Open-Shell System.Advances in Quantum Chemistry Volume 31

FAMULARI, ANTONINO;
1998

Abstract

Roothaan equations have been modified in a previous work with the aim of avoiding BSSE at the Hartree-Fock level of theory. The resulting scheme, called SCF-MI (Self Consistent Field for Molecular Interactions), underlines its special usefulness for the computation of intermolecular interactions. In the present work we present the generalisation of the theory to the case of K interacting fragments one of which may be described by an open shell configuration. This extension implies a drastic modification of the procedure which is here reported in full detail. The method provides a complete a priori elimination of the BSSE while taking into account the natural non orthogonality of the MO's of the interacting fragments.
Self Consistent Field for Molecular Interactions; intermolecular interactions; Basis Set Superposition Error; Modified Roothan equations
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11311/660451
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