Posted by Andy Kerridge on January 18, 2007 at 17:39:02:
In Reply to: Re: Dummy atom definition? posted by Nicolas Ferré on January 18, 2007 at 10:12:08:
: : Hi, you can use the following:
: : basis set
: : H ..... / inline
: : 0.0 0
: : 0 0
: : X1 1.05996629 0.89325465 8.34142123
: : end of basis
: : Numbers are coordinates of the dummy atom X1.
: Sorry, I forget these 2 lines (in order to get a real dummy atom):
: Charge
: 0.0
Thanks Nicolas!