MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory

Stefan Vuckovic; Eduardo Fabiano; Paola Gori-Giorgi; Kieron Burke

doi:10.1021/acs.jctc.0c00049

MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory

Stefan Vuckovic
, Eduardo Fabiano
, Paola Gori-Giorgi
, Kieron Burke

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Abstract

Second-order Møller-Plesset perturbation theory (MP2) approximates the exact Hartree-Fock (HF) adiabatic connection (AC) curve by a straight line. Thus, by using the deviation of the exact curve from the linear behavior, we construct an indicator for the accuracy of MP2. We then use an interpolation along the HF AC to transform the exact form of our indicator into a highly practical MP2 accuracy predictor (MAP) that comes at a negligible additional computational cost. We show that this indicator is already applicable to systems that dissociate into fragments with a nondegenerate ground state, and we illustrate its usefulness by applying it to the S22 and S66 datasets.

Original language	English
Pages (from-to)	4141-4149
Number of pages	9
Journal	JCTC - Journal of chemical theory and computation
Volume	16
Issue number	7
Early online date	7 May 2020
DOIs	https://doi.org/10.1021/acs.jctc.0c00049
Publication status	Published - 14 Jul 2020

Funding

S.V. acknowledges funding from the Rubicon project (019.181EN.026), which is financed by the Netherlands Organisation for Scientific Research (NWO). K.B. acknowledges funding from NSF (CHE 1856165). P.G.G. acknowledges funding from the European Research Council under H2020/ERC Consolidator Grant corr-DFT (grant no. 648932) and from NWO under Vici grant 724.017.001.

Funders	Funder number
Horizon 2020 Framework Programme	648932
European Research Council	724.017.001
National Science Foundation	CHE 1856165
???publication-publication-funding-organisation-not-added???	724.017.001

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10.1021/acs.jctc.0c00049

acs.jctc.0c00049_MAP-An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection TheoryFinal published version, 1.51 MBLicence: Article 25fa Dutch Copyright Act

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MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory

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