[CPMD-list] low spin excited state dynamics

[Yeohoon Yoon]

Dear CPMD users,

Recently, I'm interested in excited state dynamics. So I'm trying to use
ROKS theory in CPMD code.
I studied this method and a few former works. From these former works, they
run dynamics on ROKS S1 BO surface.
But it is somewhat expensive calculation as you know. So I try to use CP
type molecular dynamics.
After some test calculation the energy by CP type is shifted but stable with
respect to BO type dynamics.

Could it be said that CP type dynamics rather than BO type dynamics on ROKS
S1 state is possible?
If it depends on the case system, just shifted but stable energy could be
acceptable?

Yeohoon Yoon
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