[CP2K:5134] LC-BLYP functional

姚懿 yao... at gmail.com
Thu Apr 10 20:10:55 CEST 2014


Hi Prof Hutter,

I think Becke88 - Becke88_LR = Becke88_SR. 
So, with Becke88 and Becke88_LR (scale -1), it should be Becke88_SR.

Correct me if I was wrong.

Thanks,
Yi

On Thursday, April 3, 2014 4:09:37 AM UTC-4, jgh wrote:
>
> 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<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: 姚懿 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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 
>
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