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April 1, 1972The Journal of Chemical Physics59 citations

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

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CMCarl F. MeliusWGWilliam A. GoddardLKLuis R. Kahn

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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.

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Melius et al. (1972) studied this question.

synapsesocial.com/papers/6a1e0ca3348274ea529fc8f4https://doi.org/10.1063/1.1677703
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