Cited by 17,772Advanced Chemical Physics StudiesAtomic and Molecular PhysicsAdvanced Physical and Chemical Molecular Interactions

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

Krishnan, R., Binkley, J. S., Seeger, R., Pople, J. A.·1980·The Journal of Chemical Physics

Abstract

A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the valence s and p shells together with a single set of uncontracted polarization functions on each atom. The basis is tested by computing structures and energies for some simple molecules at various levels of MP theory and comparing with experiment.

Integrity signals

Registry

Crossref · 10.1063/1.438955

Cites

9 of 9 references verified0 citation errors · 0 not checkable

Statistics

Recomputing p-values needs the paper’s full text.

Claims the paper makes

We couldn’t retrieve this paper’s full text, so its claims and self-check weren’t run. The registry and citation checks still apply.

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

Cites

Flagged first, then by citations

Cited by

Sorted by citations

Authors
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A.
Affiliations
  • Department of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213
  • Carnegie Mellon University (US)
Venue
The Journal of Chemical Physics
Published
1980-01-01
Volume
72
Issue
1
Pages
650-654
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
OpenAlex
W1971275758
Cited by
17,772
References
9
Citations by year
2026: 961 · 2025: 1092 · 2024: 992 · 2023: 929 · 2022: 895 · 2021: 892 · 2020: 824 · 2019: 749 · 2018: 749 · 2017: 723 · 2016: 732 · 2015: 700 · 2014: 664 · 2013: 615 · 2012: 613
FWCI
12.74
Type
journal article
Language
en
Open access
closed
Locations
The Journal of Chemical Physics (publishedVersion)
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Atomic and Molecular Physics
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords
contracted Gaussian basis sets, basis set optimization, Møller-Plesset perturbation theory, MP2, first-row atoms, polarization functions, correlated wave functions

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review