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Cited by 272

The DOI matches its Crossref record; 55 of the 55 references it cites were found in a registry or an index.

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

Open access
Papajak, Ewa, Truhlar, Donald G.·2011·Journal of Chemical Theory and Computation
DOI 10.1021/ct1005533
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Abstract

We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented "aug-cc-pV(n+d)Z" basis sets of Dunning and co-workers. We show that for many molecular properties a basis set fully augmented with diffuse functions is computationally expensive and almost always unnecessary. On the other hand, unaugmented cc-pV(n+d)Z basis sets are insufficient for many properties that require diffuse functions. Therefore, we propose using intermediate basis sets. We developed an efficient strategy for partial augmentation, and in this article, we test it and validate it. Sequentially deleting diffuse basis functions from the "aug" basis sets yields the "jul", "jun", "may", "apr", etc. basis sets. Tests of these basis sets for Møller-Plesset second-order perturbation theory (MP2) show the advantages of using these partially augmented basis sets and allow us to recommend which basis sets offer the best accuracy for a given number of basis functions for calculations on large systems. Similar truncations in the diffuse space can be performed for the aug-cc-pVxZ, aug-cc-pCVxZ, etc. basis sets.

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Metadata

Authors
Papajak, E., & Truhlar, D. G.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2010-12-09
Volume
7
Issue
1
Pages
10-18
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/ct1005533
OpenAlex
W2009846017
Cited by
272
References
55
FWCI
6.72
Type
journal article
Language
en
Open access
hybrid

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