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RESEARCH PRODUCT
Selected dissociation‐ and correlation‐consistent configuration interaction by a perturbative criterion
Remedios González-luqueIgnacio Nebot-gilManuela Merchánsubject
Diatomic MoleculesValence (chemistry)ChemistryConfiguration Interaction ; Electronic Structure ; Dissociation Energy ; Perturbation Theory ; Diatomic Molecules ; Polyatomic MoleculesGeneral Physics and AstronomyDissociation EnergyElectronic structureConfiguration interactionBond-dissociation energyDiatomic moleculeDissociation (chemistry)Polyatomic MoleculesUNESCO::FÍSICA::Química físicaConfiguration InteractionElectronic StructureAtomic orbitalComputational chemistryPerturbation TheoryPerturbation theory (quantum mechanics)Statistical physicsPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]description
We propose a perturbative criterion to select the most important dissociation‐ or correlation‐consistent type of contributions to perform generalized valence bond‐configuration interaction (GVB‐CI) calculations, dissociation‐consistent configuration interaction (DCCI) or correlation‐consistent configuration interaction (CCCI) approach, respectively. The procedure presented is computationally less demanding than the CCCI proposed by Goddard and co‐workers. To ensure the distance consistency of the MOs used, the nonvalence virtual orbitals are obtained by a projection technique. The results obtained for a few test calculations show the ability of the suggested approach to get close results to full CI, DCCI, and CCCI values using a small CI expansion. It seems to be a promising way to treat correlation changes in large molecular systems which would be inaccessible by other methods. Manuela.Merchan@uv.es ; Ignacio.Nebot@uv.es
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1990-07-01 | The Journal of Chemical Physics |