A two-component relativistic IP-EOM-CCSD implementation using Cholesky decomposition and frozen natural spinors reproduces four-component and experimental ionization energies at reduced cost.
A new relativistic theory: a relativistic scheme by eliminating small components (RESC)
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.chem-ph 1years
2025 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
A Reduced Cost Two-component Relativistic Equation-of-Motion Coupled Cluster Method for Ionization Potential
A two-component relativistic IP-EOM-CCSD implementation using Cholesky decomposition and frozen natural spinors reproduces four-component and experimental ionization energies at reduced cost.