From owner-chemistry "-at-" ccl.net Mon May 8 12:52:01 2006 From: "Pierre Mignon pmignon^-^vub.ac.be" To: CCL Subject: CCL: Periodic plane waves calculations Message-Id: <-31707-060508124349-1026-4GZzXZ6qZicwg2jyhz1nmw..server.ccl.net> X-Original-From: Pierre Mignon Date: Mon, 8 May 2006 18:04:44 +0200 (CEST) Sent to CCL by: Pierre Mignon [pmignon:+:vub.ac.be] Dear All, I am planning to perform theoretical studies on Alumino-Silicates systems, zeolites, using periodic plane waves packages. My question is simple: Which package, VASP, CPMD, CP2K ... is the more efficient to perform calculations on solids such as zeolites ? The aim of the study is to optimize geometries, compute IR frequencies, compute electronic properties such as electronic densities, atomic charges, electrostatic potential, search for transition state geometries ... Thank you in advance, Pierre. Mignon Pierre PhD Free University of Brussel (VUB) Dienst Algemene Chemie (ALGC) Pleinlaan, 2 1050 Brussels Belgium Tel + 32 2 629 37 48 Fax + 32 2 629 33 17 e-mail pmignon,+,vub.ac.be