PES Scan B3LYP

Lavinia ariell... at gmail.com
Sat Jul 28 05:04:07 CEST 2012


 

Dear all,

 

I am a newbie to CP2K. I would like to reproduce the results obtained from 
a Gaussian flexible PES scan at the hybrid B3LYP level of theory. Are there 
any test input files for this type of calculation in CP2K? Any guidance 
would be greatly appreciated,

 

Lavinia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20120727/fd388591/attachment.html>


More information about the CP2K-user mailing list