An Efficient Implementation Of Two-Component Relativistic Exact-Decoupling Methods For Large Molecules

JOURNAL OF CHEMICAL PHYSICS, no. 18 (2013): 184105-184105

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Abstract

We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the relativistic decoupling transformation has to be evaluated with primitive functions, the construction ...More

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