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

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2003-10-07
Authors
Webb, Simon P.
Bell, Rob L.
Fletcher, Graham D.
Schmidt, Michael W.
Gordon, Mark S.
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Springer Nature
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ChemistryAmes National Laboratory
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.
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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.
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