An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster–configuration interaction method: The accuracy of excitation energies and intuitive charge-transfer indices
Author:
Affiliation:
1. Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo-naka, Myodaiji, Okazaki 444-8585, Japan
2. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8520, Japan
Funder
Computational Materials Science Initiative
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4897561
Reference62 articles.
1. Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects
2. Nonequilibrium solvation: An ab initio quantum‐mechanical method in the continuum cavity model approximation
3. Multiconfigurational self‐consistent reaction field theory for nonequilibrium solvation
4. Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level
5. Linear response theory for the polarizable continuum model
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1. Insights into the halochromism of a bithiophene π* probe;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2019-11
2. The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features;Chemical Science;2018
3. Quantum Cluster Theory for the Polarizable Continuum Model (PCM);Handbook of Computational Chemistry;2017
4. A Monte Carlo–quantum mechanics study of a solvatochromic π* probe;Journal of Molecular Modeling;2016-08-24
5. Unraveling charge transfer processes with the quantum theory of atoms-in-molecules;Theoretical Chemistry Accounts;2016-04-15
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