Use of Ab Initio G1 Effective Potentials for Calculations of Molecular Excited States

1 April 1972

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 56 (7) , 3342-3348
https://doi.org/10.1063/1.1677703

Abstract

The validity of using ab initio G1 effective potentials for excited states of molecules is tested for a number of excited states of LiH. We find that the effective potentials lead to wavefunctions and properties which are in excellent agreement with those obtained from full-electron ab initio calculations.

Keywords

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