[molpro-user] Charge query

Evans, Dr C.J. cje8 at leicester.ac.uk
Fri Mar 24 11:23:12 GMT 2006


In molpro can you specify on what atom the charge is located. For example, given a molecule XYZ, is there way of placing a charge only on the Y atom.



Dr Corey Evans
Department of Chemistry
University of Leicester
Leicester, LE1 7RH, UK

phone (office): +44 (0)116 252 3985 
Fax.          : +44 (0)116 252 3789

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