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Updated: Jan 7, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Relativistic core-valence-separated equation-of-motion coupled-cluster singles and doubles method: Efficient
Yixuan Wu1, Zhe Lin1, Xubo Wang1
1Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, USA.
None:
An efficient implementation for the relativistic exact two-component core-valence-separated equation-of-motion coupled-cluster singles and doubles (X2C-CVS-EOM-CCSD) method is reported. The explicit exclusion of pure valence excitations in the EOM-CCSD excited-state eigenvalue equations significantly improves the efficiency for calculations of core-excited states. Benchmark relativistic CVS-EOM-CC calculations with systematic inclusion of relativistic, correlation, and basis-set effects are shown to provide highly accurate results for core ionized and excited states involving heavy atoms.
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