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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