Hill, J.G. and Peterson, K.A. (2014) Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential based basis sets for the post-d main group elements Ga–Rn. Journal of Chemical Physics, 141. 094106 . ISSN 1089-7690
Abstract
New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously pub- lished small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explic- itly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] cal- culations of the spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional aug- cc-pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately re- covering the large correlation effects of the outer-core d electrons.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | Copyright 2014 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. |
Dates: |
|
Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 15 May 2015 12:35 |
Last Modified: | 24 Mar 2018 13:41 |
Published Version: | http://dx.doi.org/10.1063/1.4893989 |
Status: | Published |
Publisher: | American Institute of Physics |
Refereed: | Yes |
Identification Number: | 10.1063/1.4893989 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:86118 |