Ab initio modern valence bond theory, in its spin-coupled valence bond (SCVB)form, has proved very successful for accurate computations on ground and excited states of molecular systems. The compactness of the resulting wavefunctions allows direct and clear interpretation of correlated electronic structure. We concentrate in the present account on recentdevelopments, typically involving the optimization of virtual orbitals via an approximate energy expression. These virtuals lead to higher accuracy for the final variational wavefunctions, but with even more compact functions. Particular attention is paid here to applications of the methodology to studies of intermolecular forces.

Recent developments of the SCVB method / M. Sironi, M. Raimondi, R. Martinazzo, F.A. Gianturco, D.L. Cooper - In: Valence Bond Theory / [a cura di] D.L. Cooper. - [s.l] : Elsevier, 2002. - ISBN 0-444-50889-9. - pp. 261-342

Recent developments of the SCVB method

M. Sironi;M. Raimondi;R. Martinazzo;
2002

Abstract

Ab initio modern valence bond theory, in its spin-coupled valence bond (SCVB)form, has proved very successful for accurate computations on ground and excited states of molecular systems. The compactness of the resulting wavefunctions allows direct and clear interpretation of correlated electronic structure. We concentrate in the present account on recentdevelopments, typically involving the optimization of virtual orbitals via an approximate energy expression. These virtuals lead to higher accuracy for the final variational wavefunctions, but with even more compact functions. Particular attention is paid here to applications of the methodology to studies of intermolecular forces.
Settore CHIM/02 - Chimica Fisica
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/181510
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