Jump to content

State averaged

From ChemWiki

StateAverage
Used to specify a state-averaged CASSCF calculation. All states up to NRoot are averaged. This option requires the weighting for the various states to be input in format nF10.8 (no trailing blank line). StateAverage is not allowed in combination with Opt=Conical or CASSCF=SpinOrbit, both of which perform state-averaged calculations by default.

See more on CASSCF


Back to Surface crossing regions between S0 and S1 ?