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.
Paldus , author B
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2026 2representative citing papers
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.
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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.