Analytic gradients for the single-reference driven similarity renormalization group second-order perturbation theory

Wang, Shuhe; Li, Chenyang; Evangelista, Francesco A.

doi:10.1063/1.5100175

Title: Analytic gradients for the single-reference driven similarity renormalization group second-order perturbation theory

Journal Article · Wed Jul 31 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5100175· OSTI ID:1612370

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Emory Univ., Atlanta, GA (United States)

Herein we derive and implement analytic energy gradients for the single-reference driven similarity renormalization group second-order perturbation theory (DSRG-PT2). The resulting equations possess an asymptotic scaling that is identical to that of the second-order Møller–Plesset perturbation theory (MP2), indicating that the exponential regularizer in the DSRG equations does not introduce formal difficulties in the gradient theory. We apply the DSRG-PT2 method to optimizing the geometries of 15 small molecules. The equilibrium bond lengths computed with DSRG-PT2 are found similar to those of MP2, yielding a mean absolute error of 0.0033 Å and a standard deviation of 0.0045 Å when compared with coupled cluster with singles, doubles, and perturbative triples.

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Research Organization:: Emory Univ., Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0016004

OSTI ID:: 1612370

Alternate ID(s):: OSTI ID: 1545915

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 4; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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Title: Analytic gradients for the single-reference driven similarity renormalization group second-order perturbation theory

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