Self‐Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater‐Type Orbitals. Extension to Second‐Row Molecules

  • Hehre W
  • Ditchfield R
  • Stewart R
 et al. 
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Abstract

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 self-consistent molecular
orbital calculations extends our previous study to molecules containing
second row elements. Calculated atomization energies, electric dipole
moments, and atomic charges are shown to rapidly converge (with increasing
number of Gaussians) to their Slater limits. Results of valence shell
optimization studies on a series of second-row compounds are nearly
independent of the level of the Gaussian approximation, and they
allow a set of standard molecular ξ exponents to be proposed.

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Authors

  • W. J. Hehre

  • R. Ditchfield

  • R. F. Stewart

  • J. A. Pople

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