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The Journal of Chemical Physics
Article . 2017 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2016
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Analytic gradients for natural orbital functional theory

Authors: Ion Mitxelena; Mario Piris;

Analytic gradients for natural orbital functional theory

Abstract

The analytic energy gradients with respect to nuclear motion are derived for the natural orbital functional (NOF) theory. The resulting equations do not require resorting to linear-response theory, so the computation of NOF energy gradients is analogous to gradient calculations at the Hartree-Fock level of theory. The structures of 15 spin-compensated systems, composed of first- and second-row atoms, are optimized employing the conjugate gradient algorithm. As functionals, two orbital-pairing approaches were used, namely, the fifth and sixth Piris NOFs (PNOF5 and PNOF6). For the latter, the obtained equilibrium geometries are compared with coupled cluster singles and doubles calculations and accurate empirical data.

Keywords

Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences

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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!
11
Top 10%
Average
Top 10%
Green
bronze