Density of States for water molecular orbital

jiabo lejia... at 163.com
Mon Oct 5 11:21:29 CEST 2015


Hi every CP2K user

I am trying to print the density of states (DOS) for water, I find in CP2K 
we can print the DOS projected to s, p or d orbitals, but for molecular 
like water, sometimes the molecular orbitals, like 1b1 and 3a1, are more 
helpful and intuitive to analyse. Does anyone have hints for printing DOS 
of molecular orbital in CP2K?

Best regards,
Jiabo
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