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Analytic energy derivatives in many-body methods. II. Second derivatives

Authors: E. A. Salter; Rodney J. Bartlett;

Analytic energy derivatives in many-body methods. II. Second derivatives

Abstract

Second derivatives of the energy correspond to second-order response properties and molecular force constants. Currently, both the theory and application of analytic second derivatives in many-body methods are limited to second-order perturbation theory. The general theory of analytic second derivatives for the coupled-cluster (CC) model is presented. The analytic expressions for the second derivative of the energy are given in terms of the response (or ‘‘relaxed’’) density, discussed in part I, and the first-derivative t amplitudes for efficient evaluation. Explicit expressions for the second derivatives of the coupled-cluster singles, doubles, and linearized triples model (CCSDT-1) are presented. Analytic derivatives for the finite-order MBPT(3) and MBPT(4) models are derived as special cases of the theory.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
68
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