Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
Publication type: Journal Article
Publication date: 1980-01-01
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
DOI:
10.1063/1.438955
Physical and Theoretical Chemistry
General Physics and Astronomy
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.
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Metrics
16k
Total citations:
16032
Citations from 2024:
1985
(12.4%)
Cite this
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MLA
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GOST
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Krishnan R. et al. Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions // Journal of Chemical Physics. 1980. Vol. 72. No. 1. pp. 650-654.
GOST all authors (up to 50)
Copy
Krishnan R., Binkley J. S., Seeger R., Pople J. A. Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions // Journal of Chemical Physics. 1980. Vol. 72. No. 1. pp. 650-654.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1063/1.438955
UR - https://doi.org/10.1063/1.438955
TI - Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
T2 - Journal of Chemical Physics
AU - Krishnan, R.
AU - Binkley, J. S.
AU - Seeger, R
AU - Pople, J. A.
PY - 1980
DA - 1980/01/01
PB - AIP Publishing
SP - 650-654
IS - 1
VL - 72
SN - 0021-9606
SN - 1089-7690
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{1980_Krishnan,
author = {R. Krishnan and J. S. Binkley and R Seeger and J. A. Pople},
title = {Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions},
journal = {Journal of Chemical Physics},
year = {1980},
volume = {72},
publisher = {AIP Publishing},
month = {jan},
url = {https://doi.org/10.1063/1.438955},
number = {1},
pages = {650--654},
doi = {10.1063/1.438955}
}
Cite this
MLA
Copy
Krishnan, R., et al. “Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions.” Journal of Chemical Physics, vol. 72, no. 1, Jan. 1980, pp. 650-654. https://doi.org/10.1063/1.438955.