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Re: $TRANST group documentation?

Thomas Pijper
thomaspijper@hotmail.com


Dear David,

Documentation for the $TRANST has not yet been updated, so it can be found an older version of the manual (the file 'Firefly_input_rev002.pdf'). Some parts of this documentation are outdated though.

Hope this helps.


Kind regards,
Thom


On Tue Jun 6 '17 0:36am, David Shobe wrote
------------------------------------------
>Where do I find information on the $TRANST group?  I've looked at the list of groups in the manual 3x and I can't find it.

>An example (which I did find in the manual) gives:
>
>$transt numvec=1 numci=1 nfzc=5 nocc=8 iroots=3 zeff=10.04 $end
>

>for a spin-orbit coupling calculation of Na(2P).
>  
>How do I know what to put for numvec, ... zeff if I'm interested in a different state for a different element?
>
>
>


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