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

Collins, Michael A.


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.

CollectionsANU Research Publications
Date published: 2014-09-05
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4894185


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