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Dahle P, Helgaker T, Jonsson D, et al. Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics. Phys Chem Chem Phys. 2007;9(24):3112-26doi: 10.1039/b616488a.
Dahle, P., Helgaker, T., Jonsson, D., & Taylor, P. 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 : PCCP, 9(24), 3112-26. https://doi.org/10.1039/b616488a
Dahle, Pål, et al. "Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics." Physical chemistry chemical physics : PCCP vol. 9,24 (2007): 3112-26. doi: https://doi.org/10.1039/b616488a
Dahle P, Helgaker T, Jonsson D, Taylor PR. Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics. Phys Chem Chem Phys. 2007 Jun 28;9(24):3112-26. doi: 10.1039/b616488a. Epub 2007 May 29. PMID: 17612735.
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Phys Chem Chem Phys. 2007 Jun 28;9(24):3112-26. doi: 10.1039/b616488a. Epub 2007 May 29.

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

Physical chemistry chemical physics : PCCP

Pål Dahle, Trygve Helgaker, Dan Jonsson, Peter R Taylor

Affiliations

  1. Norwegian Computing Center, Gaustadalléen 23, N-0314 Oslo, Norway.

PMID: 17612735 DOI: 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 Møller-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.

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