CCL:G: Fixing distance between point charge and atoms
- From: "Chunyi Sung" <juneyi1]^[yahoo.com.tw>
- Subject: CCL:G: Fixing distance between point charge and atoms
- Date: Wed, 20 Jun 2007 00:39:01 -0400
Sent to CCL by: "Chunyi Sung" [juneyi1(~)yahoo.com.tw]
Hi, CCLers
I am trying to optimize some molecules in the presence of point charges
using the keyword "charge" in Gaussian; however, in my case, some O
atom in the molecule always ended up colliding with a positive point charge
during geometry optimization. Therefore, I want to somehow set up some
constraints on that O atom so that it will stay, say, 2.7 Angstrom away
> from the positive point charge, does anyone know how to do that ?
Originally, I wanted to put a ghost atom right at the location of the
positive point charge, and then use "modredundant" to fix the bond
length between the O atom and the ghost atom. However, with the
"charge" keyword to include point charges, "Opt" must have
"Z-matrix", which does not work with "modredundant". So I am
now running out of ideas. I'll appreaciate if
anybody has any suggestions on this.
thanks
chunyi