Real-space quasi-relativistic quantum chemistry

Anderson, J; Harrison, RJ; Sundahl, B; Thornton, WS; Beylkin, G

Anderson, J (corresponding author), SUNY Stony Brook, Inst Adv Computat Sci, Stony Brook, NY 11794 USA.

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020; 1175 ():

Abstract

We present for the first time real-space, arbitrarily-accurate representations of the operators required for up to second-order Douglas-Kroll-Hess (DK......

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