Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Granovsky
gran@classic.chem.msu.su

it is possible as a two-step job. First, perform SA-CASSCF computation
and save MCSCF MOs found in the punch file.  


Second, run runtyp=TRANSITN job. Use saved MOs for GUESS=MOREAD and
define active space to be the same as for SA-CASSCF computations.

Hope this helps. Please let me know if you need sample input files.

Kind regards,
Alex Granovsky




On Mon Sep 1 '14 11:41am, Anna Le wrote
---------------------------------------
>Dear Firefly users,

>I was just wondering if it is possible to compute the oscillator strengths for excited states at the CASSCF level.

>Thank you in advance,

>Anna Le