CCL: Opt with Full point group Symmetry in G09
- From: makowskm!^!chemia.uj.edu.pl
- Subject: CCL: Opt with Full point group Symmetry in G09
- Date: Wed, 28 Mar 2012 09:56:31 +0200
Sent to CCL by: makowskm__chemia.uj.edu.pl
Enforcing symmetrization of the density matrix should help. It is done by
SCF=DSymm.
>
> Sent to CCL by: "Mr Mi Yang" [agri_chemist\a/yahoo.com]
> First of all thanks for replies of Jimenez Vazquez, Cory Pye and others.
> Actually, I have used Z-matrix made by molden and it works perfect to
> maintain symmetry in G09 only
> for small molecules like benzene. But for a Fulleren like molecule to
> build Z-matrix manually is almost
> impossible.
>