Further investigations into a Laplace MP2 method using range separated Coulomb potential and Orbital Selective Virtuals: Multipole correction, OSV extrapolation and critical assessment

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F23%3A00569771" target="_blank" >RIV/61388955:_____/23:00569771 - isvavai.cz</a>

Result on the web

<a href="https://hdl.handle.net/11104/0341108" target="_blank" >https://hdl.handle.net/11104/0341108</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/5.0135113" target="_blank" >10.1063/5.0135113</a>

Result language

angličtina

Original language name

Further investigations into a Laplace MP2 method using range separated Coulomb potential and Orbital Selective Virtuals: Multipole correction, OSV extrapolation and critical assessment

Original language description

We report further investigations to aid the development of a Laplace MP2 (second-order Møller Plesset) method with a range separated Coulomb potential partitioned into short- and long-range parts. The implementation of the method extensively uses sparse matrix algebra, density fitting techniques for the short-range part, and a Fourier transformation in spherical coordinates for the long-range part of the potential. Localized molecular orbitals are employed for the occupied space, whereas virtual space is described by orbital specific virtual orbitals (OSVs) associated with localized molecular orbitals. The Fourier transform is deficient for very large distances between localized occupied orbitals, and a multipole expansion for widely separated pairs is introduced for the direct MP2 contribution, which is applicable also to non-Coulombic potentials that do not satisfy the Laplace equation. For the exchange contribution, an efficient screening of contributing localized occupied pairs is employed, which is discussed more completely here. To mitigate errors due to the truncation of OSVs, a simple and efficient extrapolation procedure is used to obtain results close to MP2 for the full basis set of atomic orbitals Using a suitable set of default parameters, the accuracy of the approach is demonstrated. The current implementation of the approach is not very efficient, and the aim of this paper is to introduce and critically discuss ideas that can have more general applicability beyond MP2 calculations for large molecules.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA19-01897S" target="_blank" >GA19-01897S: Domain based local pair natural coupled cluster method for symmetric and periodic systems</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Volume of the periodical

158

Issue of the periodical within the volume

11

Country of publishing house

US - UNITED STATES

Number of pages

16

Pages from-to

114120

UT code for WoS article

000957071700003

EID of the result in the Scopus database

2-s2.0-85150835228