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physics.atom-ph2024★ 12 cited
Relativistic Exact Two-Component Coupled-Cluster Study of Molecular Sensitivity Factors for Nuclear Schiff Moments
Tianxiang Chen, Chaoqun Zhang, Lan Cheng +12
Relativistic exact two-component coupled-cluster calculations of molecular sensitivity factors for nuclear Schiff moments (NSMs) are reported. We focus on molecules containing heav…
physics.chem-ph2024
A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
Chaoqun Zhang, Kirk A. Peterson, Kenneth G. Dyall +1
A new computational framework for spinor-based relativistic exact two-component (X2C) calculations is developed using contracted basis sets with a spin-orbit contraction scheme. Ge…