Software news and updates. Basis-set completeness profiles in two dimensions

Journal of Computational Chemistry
Alexander A AuerWim Klopper

Abstract

A two-electron basis-set completeness profile is proposed by analogy with the one-electron profile introduced by D. P. Chong (Can J Chem 1995, 73, 79). It is defined as Y(alpha, beta) = sigmam sigman (Galpha(1)Gbeta(2)/(1/r12)/ psim(1)psin(2)) (psim(1)psin(2)/r12/Galpha(1)Gp(2)) and motivated by the expression for the basis-set truncation correction that occurs in the framework of explicitly correlated methods (Galpha is a scanning Gaussian-type orbital of exponent alpha and [psim] is the orthonormalized one-electron basis under study). The two-electron basis-set profiles provide a visual assessment of the suitability of basis sets to describe electron-correlation effects. Furthermore, they provide the opportunity to assess the quality of the basis set as a whole--not only of the individual angular momentum subspaces, as is the case for the one-electron basis-set profiles. The two-electron completeness profiles of the cc-pVXZ (X = D, T, Q), aug-cc-pVTZ, cc-pCVTZ, and SVP-auxiliary basis sets for the carbon atom are presented as illustrative examples.

Citations

Dec 31, 2011·Chemical Reviews·Christof HättigDavid P Tew
Dec 3, 2008·The Journal of Chemical Physics·Fan Wang, Jürgen Gauss
Nov 10, 2009·The Journal of Chemical Physics·Fan Wang, Jürgen Gauss
Jan 4, 2007·The Journal of Chemical Physics·Edward F Valeev
Oct 9, 2007·The Journal of Chemical Physics·Darragh P O'NeillJürgen Gauss
Jan 19, 2006·Journal of Computational Chemistry·Pekka Manninen, Juha Vaara
Dec 10, 2020·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Timothy J Lee, Ryan C Fortenberry
Jul 20, 2006·Journal of the American Chemical Society·Damian MoranHenry F Schaefer

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