QTAIM for ORCA

Quantum Theory of Atoms in Molecules (QTAIM) toolkit for ORCA Quantum Chemistry Program

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Citations

[1] A. Otero-de-la-Roza, E. R. Johnson and V. Luaña, Comput. Phys. Commun. 185, 1007-1018 (2014) http://dx.doi.org/10.1016/j.cpc.2013.10.026

[2] A. Otero-de-la-Roza, M. A. Blanco, A. Martín Pendás and V. Luaña, Comput. Phys. Commun. 180, 157–166 (2009) http://dx.doi.org/10.1016/j.cpc.2008.07.018