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An improved description of the molecular charge density in force fields with atomic multipole moments
Author(s) -
Koch Uwe,
Egert Ernst
Publication year - 1995
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540160803
Subject(s) - multipole expansion , quadrupole , force field (fiction) , atomic physics , torque , field (mathematics) , atomic charge , ab initio , charge density , wave function , charge (physics) , chemistry , physics , classical mechanics , computational chemistry , quantum mechanics , molecule , mathematics , pure mathematics
Atomic multipole moments, calculated from ab initio wave functions, offer an attractive way toward an improvement of the description of electrostatic interactions in force‐field programs. Accordingly, we have implemented the formulas for calculation of energies, forces, and torques resulting from the interactions of multipoles up to quadrupole–quadrupole interactions in our force‐field program MOMO. The method was successfully applied to various problems, including conformational analysis, hydrogen bonding, and π–π interactions. © 1995 by John Wiley & Sons, Inc.