Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo

Results in Chemistry - Tập 1 - Trang 100002 - 2019
Anthony Scemama1, Michel Caffarel1, Anouar Benali2, Denis Jacquemin3, Pierre-François Loos1
1Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, France
2Computational Science Division, Argonne National Laboratory, IL 60439, United States of America
3Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, Nantes Cedex 3 44322, France

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