Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1 February 1970

journal article
conference paper
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 52 (3) , 1033-1036
https://doi.org/10.1063/1.1673095

Abstract

A Gaussian basis set consisting of 14s‐type, 9p‐type, and 5d‐type functions has been optimized for the third‐row atoms up to Zn. Energy values are reported for different contractions of this basis set.

Keywords

OPTIMIZED
TYPE FUNCTIONS
BASIS SET
CONTRACTIONS
GAUSSIAN
WAVEFUNCTIONS CONTAINING
MOLECULAR WAVEFUNCTIONS

This publication has 4 references indexed in Scilit:

Gaussian-Type Functions for Polyatomic Systems. II
The Journal of Chemical Physics, 1969
Gaussian basis set for molecular wavefunctions containing second-row atoms
Theoretical Chemistry Accounts, 1968
Gaussian Expansions of Atomic Orbitals
Journal of the Physics Society Japan, 1966
Gaussian-Type Functions for Polyatomic Systems. I
The Journal of Chemical Physics, 1965