The Journal of chemical physics
The limits of accuracy of the extended Koopmans' theorem for electron affinities.
Robert C Morrison
Published: 202510.1063/5.0292192
Abstract
Calculations using several basis sets of increasing sizes for electron attachment to LiH show that the error is ∼0.03 electron volts for the largest basis set when comparing the extended Koopmans' theorem (EKT) with differences in full configuration…
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