Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals
Author:
Affiliation:
1. Laboratoire de Chimie et Physique Quantiques, CNRS, UPS, Université de Toulouse, 31000 Toulouse, France
2. CEISAM UMR 6230, CNRS, Université de Nantes, F-44000 Nantes, France
Funder
Agence Nationale de la Recherche
Centre National de la Recherche Scientifique
Centre de Calcul Intensif des Pays de la Loire
GENCI-TGCC
CALMIP
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00227
Reference187 articles.
1. Studies in Configuration Interaction: The First-Row Diatomic Hydrides
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4. Using perturbatively selected configuration interaction in quantum Monte Carlo calculations
5. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule
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