About PW91 XC
jjf_... at yahoo.com.cn
jjf_... at yahoo.com.cn
Sun Oct 21 14:34:30 UTC 2012
Hi, evergyone, I am a newer about cp2k. I want to use PW91 functional to do
some calculations. What keywords I should use in the XC_FUNCTIONAL? BTW, do
you have any suggestions about the selections of potential and basis set
when doing PW91 calculations.
Jianfeng
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