Self-defined Basis sets and potentials

Linus.Xing 邢登辉 linu... at gmail.com
Tue Mar 24 06:56:29 UTC 2015


In CP2K we usually use MOPLOT Basis set and GTH potentilas. Can I define 
the basis set or potentials by myself ?  In QS/METHOD/ there are only 
several constrained methods like GAPW , GPW , PNNL and so on. What I want 
to do is to use the basis set or potentials in some basis sets distribution 
websites like EMSL and Truhlar Group.  I find it's there are few basis sets 
or potentials for lanthenide and actinide in CP2K. 

When I say, self-define , I mean this :
For example: 
& KIND U
    $BASIS_SET
    2
  1 0 0 1 1
  0.35 1
  1 0 0 1 1  
  0.6  1
  &END
  &POTENTIAL
  (balalala)
  &END
&END KIND


Thank you. Best wishes
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