[CP2K-user] Is it possible to print cube files of only selected MOs?

Yike Huang ykhua... at gmail.com
Fri Mar 5 11:46:03 UTC 2021

Dear cp2k users and developers, 

I want to investigate some unoccupied molecular orbitals of particular 
interest. However, my cell has more than 120 atoms so there will be a quite 
large number of cube files generated if I simply use 
So I want to ask is it possible to print only MO cube files which are 
selected manually? 

Thanks in advance:) 

Yike Huang, PhD candidate
Dalian Institute of Chemical Physics, CAS, China. 
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