Interference-corrected explicitly-correlated second-order perturbation theory

Konstantinos D. Vogiatzis; Ericka C. Barnes; Wim Klopper

doi:10.1016/j.cplett.2010.12.065

Interference-corrected explicitly-correlated second-order perturbation theory

Konstantinos D. Vogiatzis, Ericka C. Barnes, Wim Klopper

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Abstract

In the complete-basis-set (CBS) model chemistries, an interference correction is added to the total energy. It is added because the CBS-type extrapolation to the basis-set limit of second-order Møller-Plesset (MP2) perturbation theory usually overestimates the magnitude of the basis-set truncation error at higher levels of electron-correlation treatment. In this Letter, the question is pursued whether the CBS-type interference correction could also improve the computational results when the MP2 basis set limit is approached by means of explicitly-correlated MP2 theory using Slater-type geminals.

Original language	English (US)
Pages (from-to)	157-161
Number of pages	5
Journal	Chemical Physics Letters
Volume	503
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.12.065
State	Published - Feb 8 2011

Bibliographical note

Funding Information:
This work has been supported by the Deutsche Forschungsgemeinschaft (DFG) through the Center for Functional Nanostructures (CFN, Project No. C3.3). The work of W.K. was carried out during a sabbatical at the Centre for Theoretical and Computational Chemistry (CTCC) at Oslo University. W.K. thanks Professor Trygve Helgaker for discussions and for his kind hospitality at the CTCC.

Publisher link

10.1016/j.cplett.2010.12.065

Find It

Find It at U of M Libraries

Cite this

@article{f0bac700dcca49158ffcfd1bcbe71cb6,

title = "Interference-corrected explicitly-correlated second-order perturbation theory",

abstract = "In the complete-basis-set (CBS) model chemistries, an interference correction is added to the total energy. It is added because the CBS-type extrapolation to the basis-set limit of second-order M{\o}ller-Plesset (MP2) perturbation theory usually overestimates the magnitude of the basis-set truncation error at higher levels of electron-correlation treatment. In this Letter, the question is pursued whether the CBS-type interference correction could also improve the computational results when the MP2 basis set limit is approached by means of explicitly-correlated MP2 theory using Slater-type geminals.",

author = "Vogiatzis, {Konstantinos D.} and Barnes, {Ericka C.} and Wim Klopper",

note = "Funding Information: This work has been supported by the Deutsche Forschungsgemeinschaft (DFG) through the Center for Functional Nanostructures (CFN, Project No. C3.3). The work of W.K. was carried out during a sabbatical at the Centre for Theoretical and Computational Chemistry (CTCC) at Oslo University. W.K. thanks Professor Trygve Helgaker for discussions and for his kind hospitality at the CTCC. ",

year = "2011",

month = feb,

day = "8",

doi = "10.1016/j.cplett.2010.12.065",

language = "English (US)",

volume = "503",

pages = "157--161",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - Interference-corrected explicitly-correlated second-order perturbation theory

AU - Vogiatzis, Konstantinos D.

AU - Barnes, Ericka C.

AU - Klopper, Wim

N1 - Funding Information: This work has been supported by the Deutsche Forschungsgemeinschaft (DFG) through the Center for Functional Nanostructures (CFN, Project No. C3.3). The work of W.K. was carried out during a sabbatical at the Centre for Theoretical and Computational Chemistry (CTCC) at Oslo University. W.K. thanks Professor Trygve Helgaker for discussions and for his kind hospitality at the CTCC.

PY - 2011/2/8

Y1 - 2011/2/8

N2 - In the complete-basis-set (CBS) model chemistries, an interference correction is added to the total energy. It is added because the CBS-type extrapolation to the basis-set limit of second-order Møller-Plesset (MP2) perturbation theory usually overestimates the magnitude of the basis-set truncation error at higher levels of electron-correlation treatment. In this Letter, the question is pursued whether the CBS-type interference correction could also improve the computational results when the MP2 basis set limit is approached by means of explicitly-correlated MP2 theory using Slater-type geminals.

AB - In the complete-basis-set (CBS) model chemistries, an interference correction is added to the total energy. It is added because the CBS-type extrapolation to the basis-set limit of second-order Møller-Plesset (MP2) perturbation theory usually overestimates the magnitude of the basis-set truncation error at higher levels of electron-correlation treatment. In this Letter, the question is pursued whether the CBS-type interference correction could also improve the computational results when the MP2 basis set limit is approached by means of explicitly-correlated MP2 theory using Slater-type geminals.

UR - http://www.scopus.com/inward/record.url?scp=79751526347&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79751526347&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2010.12.065

DO - 10.1016/j.cplett.2010.12.065

M3 - Article

AN - SCOPUS:79751526347

SN - 0009-2614

VL - 503

SP - 157

EP - 161

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Interference-corrected explicitly-correlated second-order perturbation theory

Abstract

Bibliographical note

Publisher link

Find It

Other files and links

Fingerprint

Cite this