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Re^3: State-averaged CIS orbitals

Alex Granovsky
gran@classic.chem.msu.su


Dear Thom,

This is indeed a typo. I believe the "guess=" part of the input
is silently ignored by the current implementation of input scanner.
We'll look closer and fix this so the error will be generated.

All the best,
Alex



On Mon Sep 30 '13 12:42pm, Thomas Pijper wrote
----------------------------------------------
>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.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.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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