[CP2K:5302] Re: Implementing new functionals

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu May 22 09:02:56 UTC 2014


the two pseudos are attached. They have been used and published
(supplemental material) in

Bulk liquid water at ambient temperature and pressure from MP2 theory, 
Mauro Del Ben, Mandes Schönherr, Jürg Hutter and Joost VandeVondele, 
Journal of Physical Chemistry Letters 4, 3753-3759 (2013)

Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C              FAX   : ++41 44 635 6838
Universität Zürich                  E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
Date: 05/21/2014 08:36PM
Subject: [CP2K:5302] Re: Implementing new functionals

I'm sorry if this is gauche, but would you mind letting me test your PBE0 O and H pseudopotentials for comparison versus PBE pseudopotentionals to determine if it's worth generating more?  
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