Basis set (chemistry)

Known as: Basis set, Basis sets used in computational chemistry, Polarization function 
A basis set in theoretical and computational chemistry is a set of functions (called basis functions) which are combined in linear combinations… (More)
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Highly Cited
2007
Highly Cited
2007
Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other… (More)
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Highly Cited
2000
Highly Cited
2000
It is shown that localization is necessary to preserve size consistency in nonlinear extrapolations of molecular energies. We… (More)
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Highly Cited
1999
Highly Cited
1999
The recently introduced complete basis set, CBS-Q, model chemistry is modified to use B3LYP hybrid density functional geometries… (More)
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Highly Cited
1996
Highly Cited
1996
Abstract We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations… (More)
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Highly Cited
1995
Highly Cited
1995
The correlation‐consistent polarized valence basis sets (cc‐pVXZ) for the atoms boron through neon have been extended to treat… (More)
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Highly Cited
1992
Highly Cited
1992
The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in… (More)
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Highly Cited
1992
Highly Cited
1992
Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self… (More)
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Highly Cited
1991
Highly Cited
1991
The major source of error in most ab initio calculations of molecular energies is the truncation of the one‐electron basis set… (More)
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Highly Cited
1984
Highly Cited
1984
Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions… (More)
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Highly Cited
1980
Highly Cited
1980
A contracted Gaussian basis set (6‐311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP… (More)
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