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Molecules are assumed to be rigid, and the structure is described by the center of mass positions and orientational parameters for each molecule in the unit cell, as well as external strain parameters used to optimize the cell geometry. The resulting program uses a distributed multipole description of the electrostatic forces, which consists of sets of atomic multipoles (charge, dipole, quadrupole, etc.) to represent the lone pair, \u03c0 electron density, and other nonspherical features in the atomic charge distribution. Such <jats:italic>ab initio<\/jats:italic> based, electrostatic models are essential for describing the orientation dependence of the intermolecular forces, including hydrogen bonding, between polar molecules. Studies on a range of organic crystals containing hydrogen bonds are used to illustrate the use of this new crystal structure relaxation program, DMAREL, and show that it provides a promising new approach to studying the crystal packing of polar molecules. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160511","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:09:09Z","timestamp":1104628149000},"page":"628-647","source":"Crossref","is-referenced-by-count":137,"title":["The relaxation of molecular crystal structures using a distributed multipole electrostatic model"],"prefix":"10.1002","volume":"16","author":[{"given":"D. J.","family":"Willock","sequence":"first","affiliation":[]},{"given":"S. L.","family":"Price","sequence":"additional","affiliation":[]},{"given":"M.","family":"Leslie","sequence":"additional","affiliation":[]},{"given":"C. R. 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