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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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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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Acknowledgments.

This work was supported by a grant from the Department of Defense Software Initiative, administered by the Air Force Office of Scientific Research (F496209710522). C.M.A. thanks the National Science Foundation for a Predoctoral Fellowship.

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Authors and Affiliations

  1. Department of Chemistry and Ames Laboratory, Iowa State University, Ames, IA, 50011, USA

    Christine M. Aikens, Michael W. Schmidt & Mark S. Gordon

  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

    Simon P. Webb

  3. Department of Chemistry, University of Pittsburgh, Pittsburgh, PA, 15260, USA

    Rob L. Bell

  4. ELORET Corporation, NASA Ames Research Center, Mail Stop 230–3, Moffett Field, CA, 94035-1000, USA

    Graham D. Fletcher

Authors
  1. Christine M. Aikens
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  2. Simon P. Webb
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  3. Rob L. Bell
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  4. Graham D. Fletcher
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  5. Michael W. Schmidt
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  6. Mark S. Gordon
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Correspondence to Mark S. Gordon.

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Aikens, C., Webb, S., Bell, R. et al. A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions. Theor Chem Acc 110, 233–253 (2003). https://doi.org/10.1007/s00214-003-0453-3

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  • DOI: https://doi.org/10.1007/s00214-003-0453-3

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