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Re^2: State-averaged CIS orbitals

Thomas Pijper
thomaspijper@hotmail.com


Dear Alex,

A short question: the file "cisnos.inp" file contains the following line:

$guess guess=prtmo=.t. $end


This looks like a typo, still Firefly seems to read the input correctly. Could you please comment on this? (I assume the "guess=" part should be omitted?)


Kind regards,
Thom



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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