Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 110, Issue 4, Pages 233-253Publisher
SPRINGER
DOI: 10.1007/s00214-003-0453-3
Keywords
analytic derivative; Moller-Plesset perturbation theory; frozen core
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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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