Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor Representation

Sun, SC; Stetina, TF; Zhang, TY; Hu, H; Valeev, EF; Sun, QM; Li, XS

Li, XS (corresponding author), Univ Washington, Dept Chem, Seattle, WA 98195 USA.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (6): 3388

Abstract

Four-component Dirac-Hartree-Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, t......

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