We have developed a version of generalized valence bond (GVB) that overcomes the major weakness of the perfect pairing approximation without requiring a full transformation of the integrals at each step of the self-consistent orbital optimization. The method, called generalized valence bond-restricted pairing (GVB-RP), describes properly the dissociation of up to triple bonds and provides smooth potential energy surfaces for most chemical reactions. The wave functions obtained are a good starting point for more sophisticated computational techniques. The applicability of the method is illustrated with a few simple examples including multiple-bond dissociations, transition states for symmetry allowed, symmetry forbidden, and radical reactions, as well as reactions at a transition-metal center. The cost of the method compares well with other self-consistent correlated techniques.
GVB-RP: A reliable MCSCF wave function for large systems / Faglioni, Francesco; W. A., Goddard. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 73(1999), pp. 1-22.
Data di pubblicazione: | 1999 |
Titolo: | GVB-RP: A reliable MCSCF wave function for large systems |
Autore/i: | Faglioni, Francesco; W. A., Goddard |
Autore/i UNIMORE: | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1002/(SICI)1097-461X(1999)73:1<1::AID-QUA1>3.0.CO;2-0 |
Rivista: | |
Volume: | 73 |
Pagina iniziale: | 1 |
Pagina finale: | 22 |
Codice identificativo ISI: | WOS:000079803400001 |
Codice identificativo Scopus: | 2-s2.0-0002828024 |
Citazione: | GVB-RP: A reliable MCSCF wave function for large systems / Faglioni, Francesco; W. A., Goddard. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 73(1999), pp. 1-22. |
Tipologia | Articolo su rivista |
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