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Updated: Jan 7, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

相対論的コア-価電子分離型方程式運動クラスター単一および二重法：効率的な実装とベンチマーク計算

Yixuan Wu¹, Zhe Lin¹, Xubo Wang¹

¹Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, USA.

The Journal of chemical physics

|December 30, 2025

Abstract:

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.

キーワード:

コア励起状態相対論的計算計算化学重原子方程式運動クラスター X2C-CVS-EOM-CCSD

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