CCL:G: PBC with gaussian

 Sent to CCL by: "Ol  Ga" [eurisco1-x-pochta.ru]
 Dear Upakarasamy Lourderaj,
 You can study periodic adsorption - optimize structures and find TS with QST2
 (QST3) methods.
 Also You can study adsorption on a cluster (a molecular approach), I.e. without
 PBC conditions.
 An example for PBC calculations (one from gaussian example files) :
 #p lsda/sto-3g force geom=modred pbc=gammaonly
 2d PBC, also test for addredundant with PBC C(H)NC(CN)C(H) - chain (C-N-C-N-
 core)
 0,1
  B   0.7260460000  -0.6287740000   0.0000000000
  N  -0.7260460000  -0.6287740000   0.0000000000
  N   1.4520920000   0.6287740000   0.0000000000
  B  -1.4520920000   0.6287740000   0.0000000000
  B   0.7260460000   1.8863230000   0.0000000000
  N  -0.7260460000   1.8863230000   0.0000000000
  N   1.4520920000   3.1438710000   0.0000000000
  B  -1.4520920000   3.1438710000   0.0000000000
 Tv   4.3562760000   0.0000000000   0.0000000000
 Tv   0.0000000000   5.0301940000   0.0000000000
 11 1 21 F
 * * * F
 * * * * F
 If you are planning to study adsorption on a metallic surface, I think it will
 be really difficult with Gaussian.
 Sincerely,
 Ol Ga
 PS: Possible you will need to play with IOPs to reduce time of calculations.
 --------------------------------------------------
 > From: "Upakarasamy Lourderaj u.lourderaj^-^gmail.com"
 <owner-chemistry||ccl.net>
 Sent: Thursday, June 10, 2010 4:01 PM
 To: "Ga, Ol " <eurisco1||pochta.ru>
 Subject: CCL:G: PBC with gaussian
 >
 >
 > Sent to CCL by: "Upakarasamy  Lourderaj"
 [u.lourderaj!^!gmail.com]
 > I am studying interaction of organic molecules on surfaces.  I would
 appreciate very much if you let me guide through as to how to give input for
 such calculations. I want to use periodic boundary condition(PBC) for the
 surface only, while the organic molecule should treated as a single molecule.
 Can we do such calculations using g03?
 >
 >