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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