hello everybody,
I'm new in abinit, and I have a problem for which kind of pseudopotential can I use in this case for liH and HCl... can somebody help me please thanks and best regard
pseudopotential for LiH or HCl
Re: pseudopotential for LiH or HCl
Do you mean molecular LiH and HCl or solid? in the molecular case the ones on the web site should be fine. In the solid case you might run into serious problems describing the hydrogen bonding but that's a problem with the current exchange and correlation functionals more than anything else. If your real interest is molecular systems, a planewave code is not a very efficient choice--
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com