Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^2: Oscillator strengths at SA-CASSCF level

Anna Le

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

[ Previous ] [ Next ] [ Index ]           Mon Sep 1 '14 9:41pm
[ Reply ] [ Edit ] [ Delete ]           This message read 521 times