Accurate energies for ππ* excited states via exchange scaling: the XS-CASSCF method

Chemical Science 2026 Open access

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Authors: Rene F. K. Spada, Rodolpho L. R. Alves, Sayan Ghosh, Silmar A. do Monte, Lachlan T. Belcher, Ron L. Shepard, Hans Lischka, Felix Plasser
DOI: 10.1039/d5sc09498d
Cited by: 0
References: 83

Abstract

The XS-CASSCF method, a theoretically well-founded modification of the CASSCF method, significantly improves the excitation energies of singlet ionic ππ* states of a range of important chromophores.

Fields of Study & Subjects

Advanced Chemical Physics Studies Photochemistry and Electron Transfer Studies Spectroscopy and Quantum Chemical Studies

Publication details

Journal / source
Chemical Science
Volume
17
Issue
26
Pages
13186–13200
Publication date
1 January 2026
Language
EN