Firefly and PC GAMESS-related discussion club

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

Re^3: Oscillator strengths at SA-CASSCF level

Alex Granovsky

Dear Anna,

I have attached zip archive with a sample for cis-butadiene.

File cas.inp was used to generate orbitals, while transitn.inp
performs actual transition moment computations.
There are some comments in the file transitn.inp which may be of help.

Kind regards,
Alex Granovsky

On Mon Sep 1 '14 9:41pm, Anna Le wrote
>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

This message contains the 142 kb attachment
[ ] A sample of transition moment computations for SA-CASSCF

[ This message was edited on Wed Sep 3 '14 at 1:43am by the author ]

[ Previous ] [ Next ] [ Index ]           Wed Sep 3 '14 1:43am
[ Reply ] [ Edit ] [ Delete ]           This message read 392 times