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Re^2: Oscillator strengths at SA-CASSCF level

Anna Le
tuc59193@temple.edu


Dear Alex,

Thank you very much for your help. I tried doing the same thing earlier but it did not work out for me. It would be great if I can see the sample input files.

Anna Le
On Mon Sep 1 '14 4:14pm, Alex Granovsky wrote
---------------------------------------------
>Dear Anna,

>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


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