CCL: ONIOM approximation and PBC conditions are compatible?
- From: "Gregorio Garc a"
<gjgarcia|a|ujaen.es>
- Subject: CCL: ONIOM approximation and PBC conditions are
compatible?
- Date: Mon, 23 Jan 2012 07:27:08 -0500
Sent to CCL by: "Gregorio Garc a" [gjgarcia,ujaen.es]
Hi all
I am trying to optimize a system using oniom approximation. This systems has a
translaction vector along one direction.
I have the input file with the translaction vector and the high and low layers
(there is not chemical bond between both layers). After save this file, in the
input file I only see the geometry of my systems for both layer, but not the
last line after the geometry which indicates de translaction vector.
If I try to prepare the input file using Gaussview, I can't select oniom
aproximation and PBC at the same time.
Thus, my question is: Can I optimize a periodic system using oniom
approximation?
Thanks in advance
Gregorio