Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
Publication type: Journal Article
Publication date: 1992-02-01
scimago Q3
wos Q4
SJR: 0.254
CiteScore: 2.0
Impact factor: 1.0
ISSN: 00084042, 14803291
DOI:
10.1139/v92-079
General Chemistry
Catalysis
Organic Chemistry
Abstract
Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations. This first paper deals with the atoms boron through neon. Subsequent papers will provide a list through xenon. The basis sets have been tested for their ability to give equilibrium geometries, bond dissociation energies, hydrogenation energies, and dipole moments. These results indicate that the present optimization technique yields reliable basis sets for molecular calculations. Keywords: Gaussian basis sets, density functional theory, boron–neon, geometries, energies of reactions.
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Godbout N. et al. Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation // Canadian Journal of Chemistry. 1992. Vol. 70. No. 2. pp. 560-571.
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Godbout N., Salahub D. R., Andzelm J., Wimmer E. Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation // Canadian Journal of Chemistry. 1992. Vol. 70. No. 2. pp. 560-571.
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TY - JOUR
DO - 10.1139/v92-079
UR - https://doi.org/10.1139/v92-079
TI - Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
T2 - Canadian Journal of Chemistry
AU - Godbout, Nathalie
AU - Salahub, Dennis R.
AU - Andzelm, Jan
AU - Wimmer, Erich
PY - 1992
DA - 1992/02/01
PB - Canadian Science Publishing
SP - 560-571
IS - 2
VL - 70
SN - 0008-4042
SN - 1480-3291
ER -
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BibTex (up to 50 authors)
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@article{1992_Godbout,
author = {Nathalie Godbout and Dennis R. Salahub and Jan Andzelm and Erich Wimmer},
title = {Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation},
journal = {Canadian Journal of Chemistry},
year = {1992},
volume = {70},
publisher = {Canadian Science Publishing},
month = {feb},
url = {https://doi.org/10.1139/v92-079},
number = {2},
pages = {560--571},
doi = {10.1139/v92-079}
}
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MLA
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Godbout, Nathalie, et al. “Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation.” Canadian Journal of Chemistry, vol. 70, no. 2, Feb. 1992, pp. 560-571. https://doi.org/10.1139/v92-079.