Chargemol version 3.5, September 26, 2017

Copyright (c) 2014, 2015, 2016, 2017 by Thomas A. Manz and Nidia Gabaldon Limas.
Rights reserved.

The following terms are reproduced from section A4 of
instructions_09_26_2017.pdf distributed with Chargemol. They apply to the
Chargemol-derived Python implementations and bundled atomic reference data.

This software is distributed under the license described below, which is compliant with the Open Source Initiative
found at http://www.opensource.org/docs/osd. You are not licensed to use or modify this software unless you
agree to all of the licensing terms below:
1. Derived Works and Integrity of The Author’s Source Code: Derived works must be distributed under exactly the
same terms as this license. The source code is restricted from being distributed in modified form; however,
this license allows the distribution of “patch files” with the source code for the purpose of modifying the
program at build time.
2. Free Redistribution: The license does not restrict any party from selling or giving away the software as a
component of an aggregate software distribution containing programs from several different sources. The
license does not require a royalty or other fee for such a sale. This license does not restrict other software that
may be distributed along with the licensed software.
3. Source Code: The program includes source code, and allows distribution in source code as well as compiled
form. (Deliberately obfuscated source code and intermediate forms such as the output of a preprocessor or
translator are not allowed.)
4. Distribution of License: The rights attached to the program apply to all to whom the program is redistributed
without the need for execution of an additional license by those parties.
5. Scientific publications that use computational results of the program are required to properly cite the original
research papers describing the methods used in the program, according to best scientific practice.
Note: For the current software version, this would include citation of the following papers:
(a) for the calculation of DDEC6 atomic charges, please cite: (1) T. A. Manz and N. Gabaldon
Limas, “Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory
and methodology,” RSC Adv., 6 (2016) 47771-47801. (2) N. Gabaldon Limas and T. A. Manz, “Introducing
DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and
nonperiodic materials,” RSC Adv., 6 (2016) 45727-45747. If desired, you can also cite references listed
below for the DDEC3 and earlier methods.
(b) for the calculation of DDEC3 atomic charges, please cite: (i) T. A. Manz and D. S. Sholl, “Improved
Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic
Potential and Chemical States in Periodic and Non-Periodic Materials,” J. Chem. Theory Comput. 8 (2012)
2844-2867. (ii) T. A. Manz and D. S. Sholl, “Chemically Meaningful Atomic Charges that Reproduce the
Electrostatic Potential in Periodic and Nonperiodic Materials,” J. Chem. Theory Comput. 6 (2010) 2455-
2468.
(c) for the calculation of RMSE and RRMSE, please cite: (i) T. A. Manz and D. S. Sholl, “Improved Atoms-
in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential
and Chemical States in Periodic and Non-Periodic Materials,” J. Chem. Theory Comput. 8 (2012) 2844-
2867. (ii) T. Watanabe, T. A. Manz, and D. S. Sholl, “Accurate Treatment of Electrostatics during
Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms,” J.
Phys. Chem. C, 115 (2011) 4824 – 4836.
(d) for the calculation of atomic spin moments, please cite: T. A. Manz and D. S. Sholl, “Methods for
Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and
Nonperiodic Materials,” J. Chem. Theory Comput. 7 (2011) 4146-4164.
(e) for the calculation of bond orders, please cite: T. A. Manz, “Introducing DDEC6 atomic population
analysis: part 3. Comprehensive method to compute bond orders,” RSC Adv., 7 (2017) 45552-45581.
6. In addition to the scientific papers described in # 5 above, please cite this software program as
following: T. A. Manz and N. Gabaldon Limas, Chargemol program for performing DDEC analysis,
Version 3.5, 2017, ddec.sourceforge.net.
7. This license makes no discrimination against persons or groups or fields of endeavor. The rights attached
to this program do not depend on the program’s being part of a particular software distribution. No
provision of this license is predicated on any particular style of interface.
