Density of States for water molecular orbital
jiabo
lejia... at 163.com
Mon Oct 5 09:21:29 UTC 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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