CCL:G: software to optimize a large molecule
- From: Paul Fleurat-Lessard
- Subject: CCL:G: software to optimize a large molecule
- Date: Wed, 20 Jul 2011 09:09:33 +0200
Sent to CCL by: Paul Fleurat-Lessard [Paul.Fleurat-Lessard__ens-lyon.fr]
It seems that you want to use DFT. I think that one option not yet
would be to use a QM:QM' or QM:MM approach. With this hybrid scheme you
DFT for the metal and its close surrounding and then either a
MM level for the rest of the molecule.
Concerning the geometry optimization efficiency, in my experience,
really good for this task, but it is not free.
In any case, it might be a good option to pre-optimize using a
such as semi-empirical or MM, and the you can optimize the molecule at
level if you need.
Le 20/07/2011 07:02, psavita(~)crlindia.com a écrit :
Sent to CCL by: psavita() crlindia.com
It seems you need to optimize this large molecule having no periodic boundaries.
is going to be compute intensive for any software, whether that employs plane
(as in abinit and QE) or Gaussians (GAMESS). For large systems, it may be better
semiempirical (such as MOPAC) or MM (such as GULP) prior to full ab initio
On the other hand, if your system is describable with a unit cell with few
atoms, abinit or QE will be very fast.
Your question may be fully answered if the system is properly understood.
Computational Materials Applied Research Group
Computational Research Laboratories Ltd.,
Taco House, Damle Path, Off Law College Road
Pune - 411004, India.
-=his is automatically added to each message by the mailing script =- To recover
the email address of the author of the message, please change the strange
characters on the top line to the -$- sign. You can also look up the
X-Original-From: line in the mail header. E-mail to subscribers:
CHEMISTRY-$-ccl.net or use:E-mail
to administrators: CHEMISTRY-REQUEST-$-ccl.net or useBefore posting, check wait
http://www.ccl.net/chemistry/searchccl/index.shtml If your
mail bounces from CCL
with 5.7.1 error, check:RTFI:
Fleurat-Lessard Paul, Associate Professor
Laboratoire de Chimie e-mail: Paul.Fleurat-Lessard-$-ens-lyon.fr
Ecole Normale Supérieure de Lyon Tel: + 33 (0)4 72 72 81 54
46, Allée d'Italie Fax: + 33 (0)4 72 72 88 60
69364 Lyon Cedex 07