/bsse-estimator

Estimates BSSE between two molecular fragments with emperical model.

Primary LanguageC++GNU General Public License v2.0GPL-2.0

Estimates BSSE between two chemical fragments in XYZ format with the emperical model described in J Chem Phys. 2011 Oct 14;135(14):144110. doi: 10.1063/1.3641894.