Define occupation in CP2K

ningz... at gmail.com ningz... at gmail.com
Sat May 19 16:25:08 UTC 2018


Dear all,
      Can we define the occupation in CP2K like other molecular software, 
i. e. Molpro, Molcas? I need to define occupation of d orbital for one 
molecule in CP2K, and I need to specify the state of this molecule. Can 
anyone help me for this question? I will be very appreciated!
      With my best regards,
      Zhi 
      
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