[CP2K-user] [CP2K:17625] Mulliken Analysis for Individual Orbitals

[Leili Rassouli]

Dear all, 
I want to print the Mulliken analysis for all occupied and unoccupied 
orbitals. I used PRINT_ALL and PRINT_GOP under CP2K_INPUT 
<https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / 
MULLIKEN 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MULLIKEN.html> directory, 
but it doesn't print the Mulliken analysis for individual orbitals. 
I want to check which atomic orbital has the highest population of alpha 
and beta in each orbital (for the range of HOMO-10 - LUMO+10). Is there any 
way to print these values?

In addition, I want to do the Mulliken analysis for Natural Transition 
Orbitals (NTOs). Can I use cp2k to do that? 

 Best regards,
Lili

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