ArticleJournal of chemical theory and computation2021
Block-Localized Excitation for Excimer Complex and Diabatic Coupling.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Nonorthogonal Configuration Interaction of Constraint-Based Orbital-Optimized Excited States: A Versatile Method for Theoretical Photochemistry.Journal of chemical theory and computation · 2025Article
- Localized and Excimer Triplet Electronic States of Naphthalene Dimers: A Computational Study.Molecules (Basel, Switzerland) · 2025Article
- Multistate density functional theory for local and charge-transfer tripdoublet states from triplet-free radical interactions.Advances in quantum chemistry · 2025Article
- Excited-State Energy Decomposition Analysis.Annual reports in computational chemistry · 2025Article
- Eclipsed and Twisted Excimers of Pyrene and 2-Azapyrene: How Nitrogen Substitution Impacts Excimer Emission.Molecules (Basel, Switzerland) · 2024Article
- Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory.The journal of physical chemistry. A · 2023Article
- Review
- Excimer Energies.The journal of physical chemistry letters · 2023Article
- Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates.Molecules (Basel, Switzerland) · 2022Article
- Fundamental Variable and Density Representation in Multistate DFT for Excited States.Journal of chemical theory and computation · 2022Article
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.Physical chemistry chemical physics : PCCP · 2022Review
- Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory.Journal of chemical theory and computation · 2022Review
- Multistate Density Functional Theory of Excited States.The journal of physical chemistry letters · 2022Article
- Minimal Active Space for Diradicals Using Multistate Density Functional Theory.Molecules (Basel, Switzerland) · 2022Article
- Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states.npj computational materials · 2021Article
- Multistate Density Functional Theory: Theory, Methods, and Applications.Wiley interdisciplinary reviews. Computational molecular scienceArticle
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4 authors.
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Abstract
We describe a block-localized excitation (BLE) method to carry out constrained optimization of block-localized orbitals for constructing valence bond-like, diabatic excited configurations using multistate density functional theory (MSDFT). The method is an extension of the previous block-localized wave function method through a fragment-based ΔSCF approach to optimize excited determinants within a molecular complex. In BLE, both the number of electrons and the electronic spin of different fragments in a whole system can be constrained, whereas electrostatic, exchange, and polarization interactions among different blocks can be fully taken into account of. To avoid optimization collapse to unwanted states, a ΔSCF projection scheme and a maximum overlap of wave function approach have been presented. The method is illustrated by the excimer complex of two naphthalene molecules. With a minimum of eight spin-adapted configurational state functions, it was found that the inversion of
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