A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions

dc.contributor.author Gordon, Mark
dc.contributor.author Webb, Simon P.
dc.contributor.author Bell, Rob L.
dc.contributor.author Fletcher, Graham D.
dc.contributor.author Schmidt, Michael W.
dc.contributor.author Gordon, Mark S.
dc.contributor.department Chemistry
dc.contributor.department Ames National Laboratory
dc.date.accessioned 2022-03-10T21:23:01Z
dc.date.available 2022-03-10T21:23:01Z
dc.date.issued 2003-10-07
dc.description.abstract A detailed derivation of the frozen-orbital second-order perturbation theory (MP2) analytic gradient in the spin-orbital basis is presented. The summation ranges and modification of the MP2 gradient terms that result from the frozen-orbital approximation are clearly identified. The frozen-orbital analytic gradients for unrestricted MP2 and closed-shell MP2 are determined from the spin-orbital derivation. A discussion of useful implementation procedures is included. Timings from full and frozen-orbital MP2 gradient calculations on the molecule silicocene (the silicon analog of the sandwich compound ferrocene) are also presented.
dc.description.comments This article is published as Aikens, Christine M., Simon P. Webb, Rob L. Bell, Graham D. Fletcher, Michael W. Schmidt, and Mark S. Gordon. "A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions." Theoretical Chemistry Accounts 110, no. 4 (2003): 233-253. DOI: 10.1007/s00214-003-0453-3. Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/aw4N6dnr
dc.language.iso en
dc.publisher Springer Nature
dc.source.uri https://doi.org/10.1007/s00214-003-0453-3 *
dc.subject.keywords Analytic derivative
dc.subject.keywords Møller-Plesset perturbation theory
dc.subject.keywords Frozen core
dc.title A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions
dc.type Article
dspace.entity.type Publication
relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
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