Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics
2007 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 9, no 24, 3112-3126 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2007. Vol. 9, no 24, 3112-3126 p.
molecular correlation energies, 2nd-order correlation energies, closed-shell atoms, plesset mp2-r12 calculations, electronic-structure theory, wave-functions, correlation cusp, correlated calculations, perturbation treatment, 1st-row atoms
IdentifiersURN: urn:nbn:se:su:diva-56241DOI: 10.1039/b616488aISI: 000247820500006OAI: oai:DiVA.org:su-56241DiVA: diva2:410288
authorCount :42011-04-132011-04-122011-04-13Bibliographically approved