[CP2K:6319] what's the meaning of MIX_CL_TRUNC in HF calculation

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Mar 30 09:02:57 UTC 2015


MIX_CL_TRUNC is the truncated version of MIX_CL.

MIX_CL = 1/r + erf(omega*r)/r

Truncation means that the potential is set to zero outside a
given range.

See the keyword POTENTIAL_TYPE in

for all possibilities.

Usually one has to combine some of these to get a specific form 
used for a functional.



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: 姚懿 
Sent by: cp... at googlegroups.com
Date: 03/29/2015 04:21AM
Subject: [CP2K:6319] what's the meaning of MIX_CL_TRUNC in HF calculation

Is it truncated coulomb with longrange potential or truncated coulomb and truncated longrange potential?
I am looking for a truncated longrange potential. That's why I have this question.



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