Influence of the basis set and convergence inab-initiovalence-bond calculations
- 1 September 1975
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 30 (3) , 797-808
- https://doi.org/10.1080/00268977500102351
Abstract
Extended and minimal basis set ab-initio valence-bond (VB) calculations have been performed for the following molecules: LiH, CH, 1CH2, 3CH2, CH3, NH3 and H2O. The influence of the choice of the basis sets and of the structures included on the values of a few observables, including energy, geometry, hyperfine coupling constants and dipole moment, has been studied.Keywords
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