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Re^6: CIS optimization state energy moves unreasonably
>Maybe I am not interpreting right: all I need is emission spectrum. So I do not have particular bonds or orbitals in mind, I only need to optimize to certain excited state or averaged states to get decent representation of fluorescence spectra. Does that change anything or I still have to select bond or orbital wise?
>Also, would that make these calculations state specific or state average?
Indeed, for geometry optimizations state-specific CASSCF is better. But to decide, which state to optimize, do single-point state-averaged CASSCF/(X)MCQDPT first.
Fri Jul 30 '10 2:57pm
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