Use of ab initio G1 effective potentials for calculations of molecular excited states.
Carl F. Melius, William A. Goddard III, L. R. Kahn
1972J. Chem. Phys., 56(7), 3342–334859cited
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, C. F., III, W. A. G., & Kahn, L. R. (1972). Use of ab initio G1 effective potentials for calculations of molecular excited states.. *J. Chem. Phys.*, *56*(7), 3342–3348. https://doi.org/10.1063/1.1677703