ArticleJournal of chemical theory and computation2021
Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants.
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 14 papers.
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Who cites it
14 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
- Multistate density functional theory for local and charge-transfer tripdoublet states from triplet-free radical interactions.Advances in quantum chemistry · 2025Article
- Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory.The journal of physical chemistry. A · 2023Article
- Cryo-EM structures of LHCII in photo-active and photo-protecting states reveal allosteric regulation of light harvesting and excess energy dissipation.Nature plants · 2023Article
- Review
- Excimer Energies.The journal of physical chemistry letters · 2023Article
- 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
- A Critical Look at Linus Pauling's Influence on the Understanding of Chemical Bonding.Molecules (Basel, Switzerland) · 2021Article
- 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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7 authors.
Funding
Abstract
The block-localized wave function method is useful to provide insights on chemical bonding and intermolecular interactions through energy decomposition analysis. The method relies on block localization of molecular orbitals (MOs) by constraining the orbitals to basis functions within given blocks. Here, a generalized block-localized orbital (GBLO) method is described to allow both physically localized and delocalized MOs to be constrained in orbital-block definitions. Consequently, GBLO optimization can be conveniently tailored by imposing specific constraints. The GBLO method is illustrated by three examples: (1) constrained polarization response orbitals through dipole and quadrupole perturbation in a water dimer complex, (2) the ground and first excited-state potential energy curves of ethene about its C-C bond rotation, and (3) excitation energies of double electron excited states. Multistate density functional theory is used to determine the energies of the adiabatic ground and excited states using a minimal active space (MAS) comprising specifically charge-constrained and excited determinant configurations that are variationally optimized by the GBLO method. We find that the GBLO expansion that includes delocalized MOs in configurational blocks significantly reduces computational errors in comparison with physical block localization, and the computed ground- and excited-state energies are in good accordance with experiments and results obtained from multireference configuration interaction calculations.
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