[CP2K:5134] LC-BLYP functional

[hut... at chem.uzh.ch]

Hi

although it is possible to use this type of long-range corrected 
hybrid functionals in CP2K, for the specific case you mention,
CP2K is missing the GGA part Exsr (the short range exchange part).

regards

Juerg Hutter
 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: 姚懿 
Sent by: cp... at googlegroups.com
Date: 04/03/2014 07:42AM
Subject: [CP2K:5134] LC-BLYP functional

Dear all,

Is it possible to use lc-blyp functional describe in this paper in cp2k?


H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, “Long-range correction scheme for generalized-gradient-approximation exchange functionals,” J. Chem. Phys., 115 (2001) 3540-44.

Thanks,
Yi Yao

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
To post to this group, send email to cp... at googlegroups.com.
Visit this group at http://groups.google.com/group/cp2k.
For more options, visit https://groups.google.com/d/optout.