[CPMD-list] Absorption spectra

[Łukasz Walewski]

Dear All,

I need to calculate absorption spectra for a molecule. The way it is
usually done is to optimize the geometry in the ground electronic state
and then calculate single point energy in several lower excited states
on the optimized S0 geometry. According to my knowledge CPMD does not
implement single point calculation (OPTIMIZE WAVEFUNCTION) in excited
states (TDDFT) - am I right ? If so, please advise if the following is a
good workaround: run OPTIMIZE GEOMETRY in excited state with very high
(say 1.D0) CONVERGENCE GEOMETRY criterion and take the ETOT energy as
the single point energy in excited state ?

Thanks and regards,
Lukasz Walewski