PC GAMESS/Firefly-related discussion club

Re: Geometry optimization for lowest-excited- singlet sates by DFT

Fumihito Mohri
qzg00677@nifty.com

p.s.
My problem has been resolved by 'Introduction to PC GAMESS/Firefly by Marek Checinskif.
According to the Frank-Condon principle, S1 geometry can be regarded as the same as
S0 geometry. Hence, input dat of S1 calculation is as follows.

 $CONTRL SCFTYP=RHF (MULT=1) CITYP=TDDFT  DFTTYP=B3LYP  RUNTYP=ENERGY....
 $TDDFT  (MULT=1)  NSTATE=.....
   ....
 $DATA
  Atomic coordinates obtained from the previous geometry optimization of S0

Regards,
Fumihito Mohri

[ Previous ] [ Next ] [ Index ]           Sun Nov 9 '08 3:48pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1262 times