Premium
A systematic preparation of new contracted Gaussian‐type orbital sets. VI. Ab initio calculation on molecules containing Na through Cl
Author(s) -
Sakai Yoshiko,
Tatewaki Hiroshi,
Huzinaga Sigeru
Publication year - 1981
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540020118
Subject(s) - ab initio , chemistry , valence (chemistry) , atomic orbital , gaussian , molecular orbital , molecule , atomic physics , computational chemistry , ab initio quantum chemistry methods , basis set , molecular physics , gaussian orbital , physics , quantum mechanics , density functional theory , electron , organic chemistry
Compact contracted Gaussian basis sets introduced in the preceding article are tested for ab initio molecular calculations on molecules containing third‐row atoms (Na through Cl). It is found that the effect of splitting valence orbitals is essential for these molecules and addition of polarization functions to split basis sets can yield computed geometries, spectroscopic constants, and atomization energies in close agreement with the result of near Hartree–Fock calculations.