Orthogonally Constrained Orbital Optimization: Assessing Changes of Optimal Orbitals for Orthogonal Multireference States
Author:
Affiliation:
1. Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France
Funder
Agence Nationale de la Recherche
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01144
Reference23 articles.
1. Direct approach to measuring the Franck-Condon barrier to electron transfer between metal ions
2. Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+bimetallic complex
3. The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions
4. Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
5. Simple Models for Difficult Electronic Excitations
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1. Qubit Count Reduction by Orthogonally Constrained Orbital Optimization for Variational Quantum Excited-State Solvers;Journal of Chemical Theory and Computation;2024-04-10
2. A two-step Rayleigh-Schrödinger Brillouin-Wigner approach to transition energies;Electronic Structure;2024-02-23
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