A universal basis set for high precision electronic structure studies
- 28 October 1995
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic, Molecular and Optical Physics
- Vol. 28 (20) , 4555-4557
- https://doi.org/10.1088/0953-4075/28/20/016
Abstract
The accuracy of the total energies obtained for the series of 14 electron molecules N2, CO, BF, NO+ and CN- by means of matrix Hartree-Fock calculations using a universal basis set of Gaussian-type functions is reaccessed in the light of improved finite difference calculations.Keywords
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