@article {Hadad2017,
	title = {Minimally corrected partial atomic charges for non-covalent electrostatic interactions},
	journal = {Mol. Phys.},
	volume = {115},
	number = {24},
	year = {2017},
	note = {RBaer-Publication},
	pages = {3155-3163},
	publisher = {Taylor \& Francis},
	abstract = {We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the {\textquoteleft}minimal corrections{\textquoteright} to a reference set of PACs necessaryfor reproducing exactly the tensor components of the Cartesian zero-, first- and second- molecular electrostatic multipoles. We evaluate the quality of ESP reproduction when {\textquoteleft}minimally correcting{\textquoteright}(MC) Mulliken, Hirshfeld or iterative-Hirshfeld reference PACs. In all these cases, the MC-PACs significantly improve the ESP while preserving the reference PACs{\textquoteright}invariance under the molecular symmetry operations. When iterative-Hirshfeld PACs are used as reference, the MC-PACs yield ESPs of comparable quality to those of the ChElPG charge fitting method.},
	doi = {10.1080/00268976.2017.1351628},
	url = {http://dx.doi.org/10.1080/00268976.2017.1351628},
	author = {Rebecca Efrat Hadad and Baer, Roi}
}
