About PW91 XC

jjf_... at yahoo.com.cn jjf_... at yahoo.com.cn
Sun Oct 21 16:34:30 CEST 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20121021/8d910ead/attachment.html>


More information about the CP2K-user mailing list