ArticleChemical science2026
Accurate energies for ππ* excited states
Article in Chemical science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Low-Lying Excited States of Linear All-Journal of chemical theory and computation · 2026Article
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8 authors.
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Abstract
The state-averaged complete-active space self-consistent field method (SA-CASSCF) is a widely employed electronic structure method used for studying photochemistry and dynamics owing to its ability to provide a reliable description even of complicated cases while still retaining computational efficiency. However, SA-CASSCF suffers from one Achilles heel, related to the description of ionic ππ* excited states, whose energy is often overestimated by 1-2 eV. In light of this challenge, we present the XS-CASSCF method, a new approach based on the idea of exchange scaling (XS) that screens the involved energy terms to improve the excitation energies of singlet ionic ππ* states. First, we illustrate the power of the XS-CASSCF method using hexatriene and
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