Firefly and PC GAMESS-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

>Also, how can i understand istate=-2 notation in tddft/cis groups?
>I read from  DFT link:
>"The state-tracking feature of the PC GAMESS/Firefly' TDDFT code can be activated by selecting negative value of istate in the $TDDFT group. It is intended for geometry optimization of the excited states in the case of root flipping.".
>I don't understand how can i use this option for geometry optimization (tddft does not support gradient yet).

However, it is implemented and is useful for other runtypes
that change geometry, e.g. TRUDGE and SURFACE.

Regards,
Alex Granovsky