Interference-corrected explicitly-correlated second-order perturbation theory

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

Research output: Contribution to journalArticlepeer-review

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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 languageEnglish (US)
Pages (from-to)157-161
Number of pages5
JournalChemical Physics Letters
Volume503
Issue number1-3
DOIs
StatePublished - 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.

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