CCL:G: rotation of an adsorbate



hello!!

if you are using Gaussian, you can try  to freeze each cartesian coordinate of each atom that you want and  then let the others free. so you can do an relaxed or normal scan  on any coordenate,  for  example the dihedral for rotations.
(excuse me for my english  if any mistake was written, I'm just learning it)

"soumya samineni soumya_samineni=rediffmail.com" <owner-chemistry * ccl.net> wrote:

Sent to CCL by: "soumya samineni" [soumya_samineni=rediffmail.com]
Hi all,
I am trying to generate the PES of the adsorption of methane over Pt surface for a bench mark calcualtion.
Translation of methane was no problem. But I am not able to genarate input where in i can rotate the methane only and leave the surface fixed ..
I hope some one will help me how to go about it

thanx in advance
soumya







Diego Armando Gómez Hernández
Licenciado en Química
Universidad Distrital Francisco José de Caldas
Bogotá-Colombia


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