On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules

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Title
On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume -, Issue -, Pages -
Publisher
American Chemical Society (ACS)
Online
2019-03-19
DOI
10.1021/acs.jctc.9b00083

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