The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes

Mejuto-Zaera, C., Tzeli, D., Williams-Young, D. B., Tubman, N., Matoušek, M., Brabec, J., Veis, L., Xantheas, S., de Jong, W. A. The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes. Journal of Chemical Theory and Computation. 2022, 18(2), 687-702. ISSN 1549-9618. E-ISSN 1549-9626. Dostupné z: doi: 10.1021/acs.jctc.1c00830.