An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first-row atoms carbon to fluorine. In t...
Least-squares representations of Slater-type atomic orbitals as a sum of Gaussian-type orbitals are presented. These have the special feature that common Gaussian exponents are ...
Least-squares representations of the 3s and 3p Slater-type atomic orbitals by a small number of Gaussian functions are presented. The use of these Gaussian representations in se...
Minimal basis atomic orbitals expressed as sums of N Gaussian functions are presented for hydrogen and for the first row atoms boron to fluorine. The expansion coefficients and ...
Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms...
The 6-31G* and 6-31G** basis sets previously introduced for first-row atoms have been extended through the second-row of the periodic table. Equilibrium geometries for one-heavy...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAb initio molecular orbital theoryWarren J. HehreCite this: Acc. Chem. Res. 1976, 9, 11, 399–406Publication Date (Print):November 1, ...
We have recently proposed an extended basis of atomic functions expressed as fixed linear combinations of Gaussian functions for hydrogen and the first row atoms [Ditchfield, He...
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