Journal article
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar
The Journal of chemical physics, Vol.128(8), pp.084102-084102-12
02/25/2008
Handle:
https://hdl.handle.net/2376/114118
PMID: 18315028
Abstract
Correlation consistent basis sets have been optimized for use with explicitly correlated F12 methods. The new sets, denoted
cc
-
pV
n
Z
-
F
12
(
n
=
D
,
T
,
Q
)
, are similar in size and construction to the standard
aug
-
cc
-
pV
n
Z
and
aug
-
cc
-
pV
(
n
+
d
)
Z
basis sets, but the new sets are shown in the present work to yield much improved convergence toward the complete basis set limit in MP2-F12/3C calculations on several small molecules involving elements of both the first and second row. For molecules containing only first row atoms, the smallest cc-pVDZ-F12 basis set consistently recovers nearly 99% of the MP2 valence correlation energy when combined with the MP2-F12/3C method. The convergence with basis set for molecules containing second row atoms is slower, but the new DZ basis set still recovers 97%-99% of the frozen core MP2 correlation energy. The accuracy of the new basis sets for relative energetics is demonstrated in benchmark calculations on a set of 15 chemical reactions.
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Details
- Title
- Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar
- Creators
- Kirk Peterson - Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USAThomas Adler - Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, GermanyHans-Joachim Werner - Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany
- Publication Details
- The Journal of chemical physics, Vol.128(8), pp.084102-084102-12
- Academic Unit
- Chemistry, Department of
- Publisher
- American Institute of Physics
- Grant note
- DFG
- Identifiers
- 99900547738801842
- Resource Type
- Journal article