Minimal Basis Set ab initio LCGO Calculations
Open Access
- 1 September 1972
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 27 (8-9) , 1294-1299
- https://doi.org/10.1515/zna-1972-8-924
Abstract
Ab initio calculations using a minimal basis set of Gauss functions have been carried out on the molecules CH4 , C2H2, C2H4, N2, HCN and CH3NH2 in order to test the usefulness of the basis set in predicting properties such as charge distributions and dipole moments in large molecules.Keywords
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