LR-SCI-PT with second-order Epstein-Nesbet corrections improves static polarizabilities toward FCI limits for small molecules but preserves the parent pole structure, limiting it to static properties.
Piecuch \ and\ author J
3 Pith papers cite this work. Polarity classification is still indexing.
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physics.chem-ph 3years
2026 3representative citing papers
Active-space DEA-EOMCCSDT(4p-2h) and DIP-EOMCCSDT(4h-2p) methods match full high-level results for methylene, trimethylenemethane singlet-triplet gap, and DIPs of 23 atoms/molecules at reduced cost.
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.
citing papers explorer
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Perturbatively Corrected Linear Response Selected Configuration Interaction
LR-SCI-PT with second-order Epstein-Nesbet corrections improves static polarizabilities toward FCI limits for small molecules but preserves the parent pole structure, limiting it to static properties.
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Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters
Active-space DEA-EOMCCSDT(4p-2h) and DIP-EOMCCSDT(4h-2p) methods match full high-level results for methylene, trimethylenemethane singlet-triplet gap, and DIPs of 23 atoms/molecules at reduced cost.
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Benchmarking SOPPA-based methods for the calculation of static and dynamic polarizabilities
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.