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Quaternion Dirac--Coulomb--Breit Integral Transformation for Relativistic Four-Component Correlated Electronic Structure Theory

Oele, Martijn et al.
arXiv (All) · Papers
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chemical-physics
High-accuracy correlated four-component relativistic electronic structure methods are typically formulated in terms of integrals over molecular orbital (MO). Consequently, an efficient and scalable strategy is required to deal with the complexity of transforming relativistic two-electron integrals f
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