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Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets : applications to atoms and diatomics

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Dahle, Pal, Helgaker, Trygve, Jonsson, Dan and Taylor, Peter R. (2007) Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets : applications to atoms and diatomics. Physical Chemistry Chemical Physics, Volume 9 (Number 24). pp. 3112-3126. doi:10.1039/b616488a

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Official URL: http://dx.doi.org/10.1039/b616488a

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Abstract

We have implemented the use of mixed basis sets of Gaussian one- and two-electron (geminal) functions for the calculation of second-order Moller-Plesset (MP2) correlation energies. In this paper, we describe some aspects of this implementation, including different forms chosen for the pair functions. Computational results are presented for some closed-shell atoms and diatomics. Our calculations indicate that the method presented is capable of yielding highly accurate second-order correlation energies with rather modest Gaussian orbital basis sets, providing an alternative route to highly accurate wave functions. For the neon atom, the hydrogen molecule, and the hydrogen fluoride molecule, our calculations yield the most accurate MP2 energies published so far. A critical comparison is made with established MP2-R12 methods, revealing an erratic behaviour of some of these methods, even in large basis sets.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Divisions: Faculty of Science > Chemistry
Journal or Publication Title: Physical Chemistry Chemical Physics
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Official Date: 2007
Dates:
DateEvent
2007Published
Volume: Volume 9
Number: Number 24
Number of Pages: 15
Page Range: pp. 3112-3126
DOI: 10.1039/b616488a
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access

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