Hybrids function + virtual crystal

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Mutta
Posts: 69
Joined: Fri Feb 19, 2010 11:33 am

Hybrids function + virtual crystal

Post by Mutta » Thu Jul 14, 2011 5:17 am

Dear all
How can I set hybrid function on abinit as input file or tutorials file ?
Can I used hybrid function plus with the virtual crystal approximation (VCA) ?

Thank you
Abdulmutta
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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: Hybrids function + virtual crystal

Post by jzwanzig » Thu Jul 14, 2011 7:21 pm

Do you mean a hybrid functional, like B3LYP? I don't believe that abinit supports these at this time. It might be under development, though.
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
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