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Re: unit of orbital energy in the firefly output

Alex Granovsky
gran@classic.chem.msu.su


Dear Patrick,

if not explicitly stated otherwise, Firefly uses atomic units throughout. Hence the answer is Hartrees.  

Kind regards,
Alex Granovsky



On Wed Nov 19 '14 7:00am, Patrick SK Pang wrote
-----------------------------------------------
>What is the unit of orbital energies in the firefly output files? Hartree or eV?

>For example:
>          ------------
>          EIGENVECTORS
>          ------------

>                      1          2          3          4          5
>                  -20.5828    -1.3560    -0.7188    -0.5836    -0.5092
>                     A1         A1         B2         A1         B1

>


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