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

  1. Author:
    Aikens, C. M.
    Webb, S. P.
    Bell, R. L.
    Fletcher, G. D.
    Schmidt, M. W.
    Gordon, M. S.

  2. Author Address

    Iowa State Univ, Dept Chem, Ames, IA 50011 USA Iowa State Univ, Dept Chem, Ames, IA 50011 USA Iowa State Univ, Ames Lab, Ames, IA 50011 USA NCI, Adv Biomed Comp Ctr, SAIC Frederick, Frederick, MD 21702 USA Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA NASA, ELORET Corp, Ames Res Ctr, Moffett Field, CA 94035 USA Gordon MS Iowa State Univ, Dept Chem, Ames, IA 50011 USA
    1. Year: 2003
  2. Journal: Theoretical Chemistry Accounts
    1. 110
    2. 4
    3. Pages: 233-253
  4. Type of Article: Article
  1. 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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