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Cited by 678

The DOI matches its Crossref record; 31 of the 31 references it cites were found in a registry or an index.

Polarization consistent basis sets: Principles

Jensen, Frank·2001·The Journal of Chemical Physics
DOI 10.1063/1.1413524
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Abstract

The basis set convergence of Hartree–Fock energies for the H2, H3+, C2, N2, N4, O2, O3, F2, HF, and CH4 molecules is analyzed using optimized basis functions. Based on these analysis a sequence of polarization consistent basis sets are proposed which should be suitable for systematically improving Hartree–Fock and density functional energies. Analogous to the correlation consistent basis sets designed for correlation energies, higher angular momentum functions are included based on their energetical importance. In contrast to the correlation consistent basis sets, however, the importance of higher angular momentum functions decreases approximately geometric, rather than arithmetic. It is shown that it is possible to design a systematic sequence of basis sets for which results converge monotonic to the Hartree–Fock limit. The primitive basis sets can be contracted by a general contraction scheme. It is found that polarization consistent basis sets provide a faster convergence than the correlation consistent basis sets. Results obtained with polarization consistent basis sets can be further improved by extrapolation.

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Metadata

Authors
Jensen, F.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2001-11-22
Volume
115
Issue
20
Pages
9113-9125
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.1413524
OpenAlex
W2055787813
Cited by
678
References
31
FWCI
2.59
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Polarization consistent basis sets: Principles. https://app.cochat.ai/papers/10.1063/1.1413524
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Jensen, F. (2001). Polarization consistent basis sets: Principles. The Journal of Chemical Physics. https://doi.org/10.1063/1.1413524

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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.