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A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions |
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| Authors: | Christine M.?Aikens,Simon P.?Webb,Rob L.?Bell,Graham D.?Fletcher,Michael W.?Schmidt,Mark S.?Gordon author-information" > author-information__contact u-icon-before" > mailto:mark@si.fi.ameslab.gov" title=" mark@si.fi.ameslab.gov" itemprop=" email" data-track=" click" data-track-action=" Email author" data-track-label=" " >Email author |
| Affiliation: | (1) Department of Chemistry and Ames Laboratory, Iowa State University, Ames, IA 50011, USA;(2) Advanced Biomedical Computing Center, National Cancer Institute at Frederick, Contract No. N01-CO-12400, SAIC Frederick, P.O. Box B, Frederick, MD 21702-1201, USA;(3) Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260, USA;(4) ELORET Corporation, NASA Ames Research Center, Mail Stop 230–3, Moffett Field, CA 94035-1000, USA |
| 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. |
| Keywords: | Analytic derivative Mø ller-Plesset perturbation theory Frozen core |
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