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Development of spherical gaussian-based point charge models for the evaluation of electrostatic potentials

Affiliation:	1. Laboratoire de Photonique d’Angers, Université d’Angers, 2 boulevard Lavoisier, Angers 49045, France;2. Department of Engineering Mathematics and Physics, Faculty of Engineering, Cairo University, Giza, 12211, Egypt;3. Department of Chemistry, University of Patras, Patras GR-26500, Greece;1. Applied Physics, Division of Materials Science, Department of Engineering Science and Mathematics, Luleå University of Technology, 97187 Luleå, Sweden;2. Department of Physics and Materials Science, University of Luxembourg, L-1511, Luxembourg;1. Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, Via Elce di Sotto 8, Perugia 06123, Italy;2. IQTCUB, Department de Ciencia de Materials i Química Física, Universitat de Barcelona, Barcelona, Spain;1. Dipartimento di Chimica, Biologia e Biotecnologia, Università di Perugia, Perugia, Italy;2. IQTCUB, Departament de Química Física, Universitat de Barcelona, Barcelona, Spain

Abstract:	A set of charge- and dipole moment-conserving point charge models of the electron density of a spherical Gaussian-based wavefunction is described. A particular model may be chosen to satisfy the computational and/or accuracy requirements of a given application. Criteria for selection of models for the evaluation of electrostatic potentials are detailed and tested in an application to the porphyrin molecule.

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