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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
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 |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
| Journal or Publication Title: | Physical Chemistry Chemical Physics | ||||
| Publisher: | Royal Society of Chemistry | ||||
| ISSN: | 1463-9076 | ||||
| Official Date: | 2007 | ||||
| Dates: |
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| 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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