Towards Universal R12 Consistent Basis Sets

[img]PDF - Authorized users only
Language: English
146Kb
Title:Towards Universal R12 Consistent Basis Sets
Creators:
Noga, Jozef
Valiron, Pierre
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 68, 2, pp. 340-356
Uncontrolled Keywords:Universal basis set, <i>Ab initio</i> calculations, Explicitly correlated wavefunctions, Electron correlation, MP2, R12 ansatz

Abstract

Using H<sup>-</sup> and H<sub>2</sub> as examples, it is demonstrated that parameters of the one-electron basis sets optimized for explicitly correlated R12 calculations are quite different from those developed for conventional calculations that utilize a usual configuration interaction expansion for the wavefunction. Systematic development of universal R12 suited basis sets is suggested, using the even-tempered paradigm. In explicitly correlated calculations, such R12 consistent basis sets should describe the given atom in a variety of bonding situations with a few μ<i>E</i><sub>h</sub> absolute accuracy. <p>

Title:Towards Universal R12 Consistent Basis Sets
Creators:
Noga, Jozef
Valiron, Pierre
Uncontrolled Keywords:Universal basis set, <i>Ab initio</i> calculations, Explicitly correlated wavefunctions, Electron correlation, MP2, R12 ansatz
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:68
Number:2
Page Range:pp. 340-356
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20030340UNSPECIFIED
ID Code:2062
Item Type:Article
Deposited On:06 Feb 2009 17:15
Last Modified:06 Feb 2009 16:15

Citation

Noga, Jozef; Valiron, Pierre (2003) Towards Universal R12 Consistent Basis Sets. Collection of Czechoslovak Chemical Communications, 68 (2). pp. 340-356. ISSN 0010-0765

Repository Staff Only: item control page