Details

Autor(en) / Beteiligte

• Collins, Michael A

Titel

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

Ist Teil von

• The Journal of chemical physics, 2014-09, Vol.141 (9), p.094108-094108

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2014

Quelle

AIP Journals

Beschreibungen/Notizen

• 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.