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20242026
most citedFrozen natural spinors for Cholesky decomposition based two-component relativistic coupled cluster method

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physics.chem-ph2025

Reduced-cost Relativistic Equation-of-Motion Coupled Cluster Method based on Frozen Natural Spinors: A State-Specific Approach

Tamoghna Mukhopadhyay, Mrinal Thapa, Somesh Chamoli +4

We present the theoretical framework, implementation, and benchmark results for a reduced-cost relativistic equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method…

physics.chem-ph2025

Relativistic Two-Electron Contributions within Exact Two-Component Theory

Xubo Wang, Chaoqun Zhang, Junzi Liu +1

The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by me…