Cargando…

A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals

[Image: see text] We report a production level implementation of pair atomic resolution of the identity (PARI) based second-order Møller–Plesset perturbation theory (MP2) in the Slater type orbital (STO) based Amsterdam Density Functional (ADF) code. As demonstrated by systematic benchmarks, dimeriz...

Descripción completa

Detalles Bibliográficos
Autores principales: Förster, Arno, Franchini, Mirko, van Lenthe, Erik, Visscher, Lucas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7027358/
https://www.ncbi.nlm.nih.gov/pubmed/31930915
http://dx.doi.org/10.1021/acs.jctc.9b00854
_version_ 1783498854025396224
author Förster, Arno
Franchini, Mirko
van Lenthe, Erik
Visscher, Lucas
author_facet Förster, Arno
Franchini, Mirko
van Lenthe, Erik
Visscher, Lucas
author_sort Förster, Arno
collection PubMed
description [Image: see text] We report a production level implementation of pair atomic resolution of the identity (PARI) based second-order Møller–Plesset perturbation theory (MP2) in the Slater type orbital (STO) based Amsterdam Density Functional (ADF) code. As demonstrated by systematic benchmarks, dimerization and isomerization energies obtained with our code using STO basis sets of triple-ζ-quality show mean absolute deviations from Gaussian type orbital, canonical, basis set limit extrapolated, global density fitting (DF)-MP2 results of less than 1 kcal/mol. Furthermore, we introduce a quadratic scaling atomic orbital based spin-opposite-scaled (SOS)-MP2 approach with a very small prefactor. Due to a worst-case scaling of [Image: see text], our implementation is very fast already for small systems and shows an exceptionally early crossover to canonical SOS-PARI-MP2. We report computational wall time results for linear as well as for realistic three-dimensional molecules and show that triple-ζ quality calculations on molecules of several hundreds of atoms are only a matter of a few hours on a single compute node, the bottleneck of the computations being the SCF rather than the post-SCF energy correction.
format Online
Article
Text
id pubmed-7027358
institution National Center for Biotechnology Information
language English
publishDate 2020
publisher American Chemical Society
record_format MEDLINE/PubMed
spelling pubmed-70273582020-02-20 A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals Förster, Arno Franchini, Mirko van Lenthe, Erik Visscher, Lucas J Chem Theory Comput [Image: see text] We report a production level implementation of pair atomic resolution of the identity (PARI) based second-order Møller–Plesset perturbation theory (MP2) in the Slater type orbital (STO) based Amsterdam Density Functional (ADF) code. As demonstrated by systematic benchmarks, dimerization and isomerization energies obtained with our code using STO basis sets of triple-ζ-quality show mean absolute deviations from Gaussian type orbital, canonical, basis set limit extrapolated, global density fitting (DF)-MP2 results of less than 1 kcal/mol. Furthermore, we introduce a quadratic scaling atomic orbital based spin-opposite-scaled (SOS)-MP2 approach with a very small prefactor. Due to a worst-case scaling of [Image: see text], our implementation is very fast already for small systems and shows an exceptionally early crossover to canonical SOS-PARI-MP2. We report computational wall time results for linear as well as for realistic three-dimensional molecules and show that triple-ζ quality calculations on molecules of several hundreds of atoms are only a matter of a few hours on a single compute node, the bottleneck of the computations being the SCF rather than the post-SCF energy correction. American Chemical Society 2020-01-13 2020-02-11 /pmc/articles/PMC7027358/ /pubmed/31930915 http://dx.doi.org/10.1021/acs.jctc.9b00854 Text en Copyright © 2020 American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.
spellingShingle Förster, Arno
Franchini, Mirko
van Lenthe, Erik
Visscher, Lucas
A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals
title A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals
title_full A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals
title_fullStr A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals
title_full_unstemmed A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals
title_short A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals
title_sort quadratic pair atomic resolution of the identity based sos-ao-mp2 algorithm using slater type orbitals
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7027358/
https://www.ncbi.nlm.nih.gov/pubmed/31930915
http://dx.doi.org/10.1021/acs.jctc.9b00854
work_keys_str_mv AT forsterarno aquadraticpairatomicresolutionoftheidentitybasedsosaomp2algorithmusingslatertypeorbitals
AT franchinimirko aquadraticpairatomicresolutionoftheidentitybasedsosaomp2algorithmusingslatertypeorbitals
AT vanlentheerik aquadraticpairatomicresolutionoftheidentitybasedsosaomp2algorithmusingslatertypeorbitals
AT visscherlucas aquadraticpairatomicresolutionoftheidentitybasedsosaomp2algorithmusingslatertypeorbitals
AT forsterarno quadraticpairatomicresolutionoftheidentitybasedsosaomp2algorithmusingslatertypeorbitals
AT franchinimirko quadraticpairatomicresolutionoftheidentitybasedsosaomp2algorithmusingslatertypeorbitals
AT vanlentheerik quadraticpairatomicresolutionoftheidentitybasedsosaomp2algorithmusingslatertypeorbitals
AT visscherlucas quadraticpairatomicresolutionoftheidentitybasedsosaomp2algorithmusingslatertypeorbitals