Dear Eva
and all RESP users interested,
though you put the options in the right order for the 1st and 2nd stage,
there is still a mistake as I see it. As I'm showing below, in the 2nd stage
of RESP, you need to put -99 to C atom and 0 to the 1st H atom and n to the
other H atoms of a methyl, for example. You put 0 to C atoms, haven't you?
E.g. methyl
> > line atom weight ivary
> > 33 6 -99
> > 34 1 0
> > 35 1 34
> > 36 1 34
> >
Hope this helps, :->
Martin Lepsik
> >
>
Received on Wed Oct 10 2001 - 00:15:53 PDT
