Approaching the exact energy for H2: Bond functions vs polarization functions
- 1 March 1987
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 86 (5) , 3054-3055
- https://doi.org/10.1063/1.452012
Abstract
Configuration interaction calculations are reported for hydrogen molecule. The relative efficiency of nuclear−centered polarization functions, verses mid−bond functions, in lowering the absolute energy of hydrogen molecule is examined.(AIP)Keywords
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