orbital decomposition

spak spaki... at gmail.com
Thu Oct 2 11:25:46 UTC 2008


Hi,

I'm trying to perform an orbital decomposition calculation in order to
specify the atomic atomic-orbital characteristic of HOMO and LUMO
levels. Does anybody know which keywords I should add to my input
file?

Your helps are greatly appreciated,
Spak


More information about the CP2K-user mailing list