title: 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.
authors.affiliation: Research School of Chemistry, Australian National University, Canberra, ACT, Australia.
authors.forename: Michael A
authors.initials: MA
authors.lastname: Collins