Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges.

Abstract

The accuracy of energies, energy gradients, and hessians evaluated by systematic molecular fragmentation is examined for a wide range of neutral molecules, zwitterions, and ions. A protocol is established that may employ embedded charges in conjunction with fragmentation to provide accurate evaluation of minimum energy geometries and vibrational frequencies in an automated procedure.

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    4 Figures and Tables

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