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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… Expand
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Highly Cited
2009
Highly Cited
2009
  • H. Shen
  • Encyclopedia of Database Systems
  • 2009
  • Corpus ID: 2534141
The Karhunen-Lo eve basis functions, more frequently referred to as principal components or empirical orthogonal functions (EOFs… Expand
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Highly Cited
2005
Highly Cited
2005
Abstract We present the Gaussian and plane waves (GPW) method and its implementation in Quickstep which is part of the freely… Expand
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Highly Cited
1996
Highly Cited
1996
Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies… Expand
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Highly Cited
1994
Highly Cited
1994
Abstract : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral… Expand
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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… Expand
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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… Expand
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Highly Cited
1992
Highly Cited
1992
  • D. MacKay
  • Neural Computation
  • 1992
  • Corpus ID: 1762283
Although Bayesian analysis has been in use since Laplace, the Bayesian method of model-comparison has only recently been… Expand
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Highly Cited
1991
Highly Cited
1991
The Gaussian‐2 theoretical procedure (G2 theory), based on ab initio molecular orbital theory, for calculation of molecular… Expand
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Highly Cited
1986
Highly Cited
1986
The quantum chemistry literature containa references to a plethora of basis seta, currently numbering almost 100. While… Expand
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Highly Cited
1982
Highly Cited
1982
The 6‐31G* and 6‐31G** basis sets previously introduced for first‐row atoms have been extended through the second‐row of the… Expand
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