+++ Статья в Journal of Chemical Theory and Computation (спасибо, mishka!) Тема решена

[alex7851]

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals
Benjamin Rudshteyn, John L. Weber, Dilek Coskun, Pierre A. Devlaminck, Shiwei Zhang, David R. Reichman, James Shee, Richard A. Friesner
J. Chem. Theory Comput. 2022, 18, 5, 2845–2862

DOI:

http://dx.doi.org/10.1021/acs.jctc.1c01071

Заранее спасибо!

[mishka]

-->