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
Author:
Affiliation:
1. CNRS-Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex, 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/ct5004252
Reference35 articles.
1. A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules
2. Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo
3. Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
4. Laser-Induced Fluorescence from CuCl2in a Free-Jet Expansion: High-Resolution Fourier Transform Spectra
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