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 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...
An ab initio gauge-invariant molecular orbital theory is developed for nuclear magnetic shielding. The molecular orbitals are written as linear combinations of gauge-invariant a...
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