CCL: about ONIOM calculation

From: Pierre Mignon <pmignon=vub.ac.be>
Subject: CCL: about ONIOM calculation
Date: Thu, 27 Oct 2005 16:58:07 +0200 (CEST)

 Sent to CCL by: Pierre Mignon [pmignon##vub.ac.be]
 Dear,
 to fix an atom in a ONIOM calc., just put a _1 instead of a 0: there the 3rd
 atom is fixed during the optimization
  O                    0    -1.0151    4.9644    6.9871   L
  O                    0    -1.00218  -4.18768  -7.35687  L
  O                    -1   -0.48807   1.94161   8.17297  L
  O                    0     4.03253   7.21318  -2.00075  L
  O                    0     2.31836  -3.60358  -7.34025  L
 hope it helps,
 Pierre.
 >
 >Sent to CCL by: yoana perez badel [yoa[*]fq.uh.cu]
 >Hi members!
 >Does anyone know how can I build an input file for
 >ONIOM calculation if I want to optimized only the high
 >level?
 >No geometry optimization for the rest of the system.
 >Thanks, yoana.>
 >
 >
 >
 Mignon Pierre PhD
 Free University of Brussel (VUB)
 Dienst Algemene Chemie (ALGC)
 Pleinlaan, 2
 1050 Brussels
 Belgium
 Tel + 32 2 629 33 15
 Fax + 32 2 629 33 17
 e-mail pmignon.*.vub.ac.be