Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials

Article English OPEN
Shaw, R.A.; Hill, J.G.;
  • Publisher: AIP Publishing

New, efficient schemes for the prescreening and evaluation of integrals over effective\ud core potentials (ECPs) are presented. The screening is shown to give a rigorous,\ud and close bound, to within on average 10% of the true value. A systematic rescaling\ud procedure... View more
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