Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/3119
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dc.contributor.authorChaudhuri, R. K-
dc.contributor.authorFreed, K. F-
dc.contributor.authorAbrash, S. A-
dc.contributor.authorPotts, D. M-
dc.date.accessioned2008-08-14T05:27:39Z-
dc.date.available2008-08-14T05:27:39Z-
dc.date.issued2001-08-
dc.identifier.citationJournal of Molecular Structure: Theochem, Vol. 547, No. 1 - 3, pp. 83 - 96en
dc.identifier.issn0065-7727-
dc.identifier.urihttp://hdl.handle.net/2248/3119-
dc.description.abstractAlthough ab initio many-body methods can provide accurate predictions for most small systems, substantial effort is devoted to design and develop fairly accurate and computationally efficient ‘packageable’ methods for treating large molecular systems, where packageable implies a method that can be incorporated into widely distributed suites of electronic structure programs. Here, we provide further tests and illustrations of our recently developed improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method, which is designed to supplant CIS and CASSCF approaches in electronic structure ‘packages’ because of greater computational efficiency without sacrificing accuracy. The IVO-CASCI method is used here to compute the ground, excited, positive, and negative ion potential energy curve of hydrogen fluoride. Additional dynamical correlation is incorporated by using IVO-CASCI wavefunctions as the initial approximation in selected further effective valence shell Hamiltonian computations for HF and its ions. The excellent agreement between the theory, experiment, and some benchmark calculations for several ground, excited, and ion states of HF reinforces the claim that the IVO-CASCI method is a viable alternate packageable many-body method for ground, excited, and other open-shell states of small to large molecular systems.en
dc.format.extent3894 bytes-
dc.format.mimetypeapplication/pdf-
dc.language.isoenen
dc.publisherElsevieren
dc.relation.urihttp://dx.doi.org/10.1016/S0166-1280(01)00461-4en
dc.subjectSCFen
dc.subjectCISen
dc.subjectCASSFen
dc.subjectIVOCASCIen
dc.subjectGVBCIen
dc.subjectPNOCIen
dc.subjectiCASCIen
dc.subjectiCASCQen
dc.subjectMRDCIen
dc.subjectMCSCFen
dc.subjectMBPTen
dc.subjectCCSD(T)en
dc.subjectH3rdven
dc.titleCharacterization of the bent F-state of the CaOh radical by the H-ven
dc.typeArticleen
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