Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^6: CIS optimization state energy moves unreasonably

sanya
sanya@photonics.ru


>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.


[ Previous ] [ Next ] [ Index ]           Fri Jul 30 '10 2:57pm
[ Reply ] [ Edit ] [ Delete ]           This message read 644 times