ArticleThe journal of physical chemistry. A2023
Quantification of the Ionic Character of Multiconfigurational Wave Functions: The
Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- MR-CISD investigation (including extensivity corrections) of Rydberg n-3 s and n-3p states of the smallest ionized HCl-water cluster.Journal of molecular modeling · 2026Article
- Accurate energies for ππ* excited statesChemical science · 2026Article
- Low-Lying Excited States of Linear All-Journal of chemical theory and computation · 2026Article
- Surface structure of water from soft X-ray second harmonic generation.Nature communications · 2025Article
- Rationalising Exciton Interactions in Aggregates Based on the Transition Density.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics.The journal of physical chemistry. A · 2025Article
- Understanding and Tuning Singlet-Triplet (SAngewandte Chemie (International ed. in English) · 2025Article
- On the Meaning of De-Excitations in Time-Dependent Density Functional Theory Computations.Journal of computational chemistry · 2025Article
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The complete active space self-consistent field (CASSCF) method is a cornerstone in modern excited-state quantum chemistry providing the starting point for most common multireference computations. However, CASSCF, when used with a minimal active space, can produce significant errors (>2 eV) even for the excitation energies of simple hydrocarbons if the states of interest possess ionic character. After illustrating this problem in some detail, we present a diagnostic for ionic character, denoted as
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