Quantum Chemical Topology Force Field

QCTFF Quantum chemical topological force field... 

Popelier, P. (2012). A generic force field based on quantum chemical topology, in C. Gatti and P. Macchi (eds.). Modem Charge-Density Analysis (Springer Netherlands), ISBN 978-90-481-3835-7, pp. 505-526,doi 10.1007/978-90-481-3836-4.14. 

Popelier P, Rafat M, Devereux M, Liem SY, Leslie M (2005) Towards a force field via quantum chemical topology. Lect States Comput Comput Sd 4 1251—1255... 

Abstract Several potentially useful scalar and vector fields that have been scarcely or even never used to date in Quantum Chemical Topology are defined, computed, and analyzed for a few small molecules. The fields include the Ehrenfest force derived from the second order density matrix, which does not show many of the spurious features encountered when it is computed from the electronic stress tensor, the exchange-correlation (xc) potential, the potential acting on one electron in a molecule, and the additive and effective energy densities. The basic features of the topology of some of these fields are also explored and discussed, paying attention to their possible future interest. 

Keywords Atoms in molecules - Chemical bonding - Force fields - Intermolecular potential - Multipole moments - Quantum chemical topology - Electrostatic potential Coulomb interaction - Reduced density matrix - Polarisation - Quantum mechanics Convergence... 

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