Hi
Daniel
Remember me? I went to Chihuahua a couple of times with the CIP
team. OK about your question. You can do this also if you have Gaussview in the
following way:
Build your repeating unit of thiophene in terms of an
assymetric unit (I'm assuming two would be fine to get one S atom pointing in
one direction and another pointing in the opposite one). Delete one Hydrogen
atom in alpha positions to an S atom and replace the other one (the symmetry
related one) with a carbon atom.
Then go to EDIT -> PBC This will open a
dialog window.
On the first tab (Symmetry) select Lattice Dimensions =1
(you may activate line group symmetry and constraints)
On the second
tab (Cell) click on the button "Place" This will allow you to move and define
your translation vector Tv (make
sure Location has the option "Atom" selected) There you see Vertex: O(0) Click
on the Dummy atom and this should place the origin of the Tv on it. Then change
Vertex to a(1) and click on the "naked C" atom at the other end of the molecule,
this will now place the end of the vector at it.
On the third tab (View) you
may now replicate the cell backwards and forwards by increasing the number in
both the a and -a directions, respectively.
On the fourth tab (contents)
delete the extra C atom you placed on step one.
Check also the Gaussview
help at gaussian.com. It should be located under tech support.
I hope
this helps!
Please say hi to your
group
Joaquin
====================================================
Joaquin
Barroso-Flores, Ph. D.
Facultatea de Chimie, Universitatea
Babes-Bolyai
Cluj-Napoca, Romania
joaquinbarroso''a''chem.ubbcluj.ro
joaquin.barroso''a''gmail.com
"Blogastronomía": http://joaquinbarroso.blogspot.com
====================================================
De: Daniel Glossman-Mitnik
dglossman+*+gmail.com <owner-chemistry*_*ccl.net>
Para: "Flores, Joaquin Barroso "
<joaco_barroso*_*yahoo.com>
Enviado: sábado, 5 de diciembre, 2009 2:48:49
Asunto: CCL:G: how to build a
polythiophene unit cell for a pbc gaussian calculation
Dear
netters:
I will be pleased if you can point me to a (step by step) guide
on how to build a polythiophene
unit cell for a pbc gaussian calculation,
using GaussView or any other program.
Please note: I don´t need only the
input file, I want to learn how to build the unit cell.
Thanks in advance,
Daniel
***************************************************************************************************************
Dr.
Daniel Glossman-Mitnik:
Centro de Investigación en Materiales Avanzados,
SC
Grupo NANOCOSMOS - Modelado Molecular y Simulación
Computacional de Nanomateriales
Miguel de Cervantes 120 - Complejo Industrial
Chihuahua - Chihuahua, Chih 31109, Mexico
Phone: +52 614 4391151
Secretary/FAX: +52 614 4394852 Lab: +52 614 4394805
E-mail:
daniel.glossman++cimav.edu.mx
dglossman++gmail.comWWW:
http://www.cimav.edu.mx/cv/daniel.glossman
http://blogs.cimav.edu.mx/daniel.glossman***************************************************************************************************************