[CP2K:5134] LC-BLYP functional

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Apr 3 10:09:37 CEST 2014


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).


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.

Yi Yao

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