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Issue 38, 2017
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General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory

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Abstract

A general optimization procedure towards the development and implementation of a new family of minimal parameter spin-component-scaled double-hybrid (mSD) density functional theory (DFT) is presented. The nature of the proposed exchange–correlation functional establishes a methodology with minimal empiricism. This new family of double-hybrid (DH) density functionals is demonstrated using the PBEPBE functional, illustrating the optimization procedure to the mSD-PBEPBE method, and the performance characteristics shown for a set of non-covalent complexes covering a broad regime of weak interactions. With only two parameters, mSD-PBEPBE and its cost-effective counterpart, RI-mSD-PBEPBE, show a mean absolute error of ca. 0.4 kcal mol−1 averaged over 66 weak interacting systems. Following a successive 2D-grid refinement for a CBS extrapolation of the coefficients, the optimization procedure can be recommended for the design and implementation of a variety of additional DH methods using any of the plethora of currently available functionals.

Graphical abstract: General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory

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Submitted
19 Jun 2017
Accepted
07 Sep 2017
First published
20 Sep 2017

Phys. Chem. Chem. Phys., 2017,19, 26191-26200
Article type
Paper

General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory

L. M. Roch and K. K. Baldridge, Phys. Chem. Chem. Phys., 2017, 19, 26191
DOI: 10.1039/C7CP04125J

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