A study of the effect of attenuation curvature on molecular correlation energies by introducing an explicit cutoff radius into two-electron integrals

Authors :: Dutoi, Anthony D.
Head-Gordon, Martin
Source :: Journal of Physical Chemistry A. March 13, 2008, Vol. 112 Issue 10, 2110-2119
Publication Year :: 2008
Abstract: A new attenuator function is presented which can be applied to the Coulomb operator. The slope and the curvature of the attenuated potential are more significant than its value.

Subjects :: Electrostatic interactions -- Analysis
Gaussian distribution -- Evaluation
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