Firefly and PC GAMESS-related discussion club


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



Re^2: State-averaged CIS orbitals

lello
raffaele.borrelli@unito.it


Dear Alex,

thanks for your support. I am trying the procedure but I have
a doubt about the use of symmetry.
The excited states I am interested in belong to the Bu and Au
representations (the molecule has D2h symmetry).
Does it make sense to average only on Bu and Au states,
or do you think it is best to include all the symmetries?

Lello

On Sat Sep 28 '13 5:33pm, Alex Granovsky wrote
----------------------------------------------
>Dear Lello,

>here you can find sample files and instructions for state-averaged CIS NOS generation:

>http://classic.chem.msu.su/gran/gamess/forum/attach/cisnos_averaged.rarhttp://classic.chem.msu.su/gran/gamess/forum/attach/cisnos_averaged.rar

>All the best,
>Alex
>
>
>On Sat Sep 28 '13 8:56am, lello wrote
>-------------------------------------
>>Deal All,

>>in a few posts it is mentioned that one of the possible choices
>>of the MCSCF starting guess is to use state-averaged CIS orbitals.
>>I searched in the forum to find a way to compute them but without
>>success.

>>Could someone please post the procedure to obtain state-averaged CIS
>>with FF?

>>Thanks in advance,
>>Lello


[ Previous ] [ Next ] [ Index ]           Mon Sep 30 '13 12:23pm
[ Reply ] [ Edit ] [ Delete ]           This message read 577 times