CCL: Periodic plane waves calculations

From: Pierre Mignon <pmignon^-^vub.ac.be>
Subject: CCL: Periodic plane waves calculations
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