Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections
Author:
Affiliation:
1. Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA
2. Laboratoire de Chimie Théorique, Sorbonne Université and CNRS, F-75005 Paris, France
3. Institut Universitaire de France, F-75005 Paris, France
Funder
National Science Foundation
Air Force Office of Scientific Research
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/am-pdf/10.1063/5.0072296
Reference45 articles.
1. Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
2. Using perturbatively selected configuration interaction in quantum Monte Carlo calculations
3. Adaptive multiconfigurational wave functions
4. Quantum Monte Carlo with very large multideterminant wavefunctions
5. Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
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