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Re^3: State-averaged CIS orbitals

Alex Granovsky
gran@classic.chem.msu.su


Dear Lello,

I think it is best to include all possible symmetries.

All the best,
Alex


On Mon Sep 30 '13 12:23pm, lello wrote
--------------------------------------
>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.rarhttp://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


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