Hi,
Is there any way to calculate the quantum yield for a molecule by using psi4?
Cheers,
Kevin
Hi,
Is there any way to calculate the quantum yield for a molecule by using psi4?
Cheers,
Kevin
You can calculate oscillator strength with some methods (EOM-CCSD comes to mind) and from that get many other quantities related to transition strength. This and this look also to be relevant links. But as for quantum yield itself, these comments apply to Psi4 as well.