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

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

Hi

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
CP2K_INPUT / FORCE_EVAL / DFT / XC / HF / INTERACTION_POTENTIAL

for all possibilities.

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

regards

Juerg

--------------------------------------------------------------
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.

Yi



-- 

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.