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Re^3: Simple answer and new question

Vyacheslav
kreme_vg@chemy.kolasc.net.ru

On Thu May 20 '10 4:58pm, Alex Granovsky wrote
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>The runtyp=prop run does not actually perform any calculations.
>It reads in MOs given in $vec group, and constructs HF-type
>density matrix using these orbitals. This is enough to compute
>any one-electron property, as well as to write data for AIMALL, etc...

>However, the orbital energies cannot be recovered without
>performing at least one real SCF cycle using converged orbitals.
>This is why there is no data on orbital energies and they are
>printed as zeros. These zeros are just placeholders as the
>value of orbital energy is required by the format of wfn file.

>Hope this helps.

>Regards,
>Alex
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Thanks for an explanation, Alex.
So I'd run calculation with runtyp=energy as charges and energy of Bader' atoms interest me too.

Best regards,
            Vyacheslav

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