Dear CCLers, I need results about charges for unit atoms. In the "nwchem" there is the "define" function. How I can use it? I didn´t undertand the manual. for example:???? c x y z h x y z h x y z h x y z define 1 1 2 3 4 (i.e, group 1 with the atoms 1, 2, 3 and 4)??????? Thanks, Vivianni.