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New implementation of spin-orbit coupling calculation on multi-configuration electron correlation theory

Zhou, QL; Suo, BB

Suo, BB (corresponding author), Northwest Univ, Inst Modern Phys, Xian 710127, Shaanxi, Peoples R China.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (20):

Abstract

For treating both relativistic effect and electron correlation, the spin-free exact two-component and spin-dependent first-order Douglas-Kroll-Hess Ha......

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