CCL: Density of States with ORCA

[Reinaldo Pis Diez <pis_diez^quimica.unlp.edu.ar>]

 Sent to CCL by: Reinaldo Pis Diez [pis_diez\a/quimica.unlp.edu.ar]
 Gregorio,
I don't know if you can get that information with a "single
 click".
 Instead, you could try the different options to the %output keyword
 to get Mulliken analysis of MOs in terms of atoms . Then, you should
 combine that information with the set of eigenvalues of your system
 and find the way to go from a discrete set of points to a continuous
 representation.
 Sorry for not being more specific.
 Regards,
 Reinaldo
On 04/09/2015 07:06 AM, Gregorio García Moreno
 gjgarcia-.-ujaen.es
 wrote:
> Sent to CCL by: =?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?=
>  [gjgarcia^_^ujaen.es]
>  Dear all
> Does anyone know how to get density of states (of different
>  molecular fragments) from ORCA ouput files?
>  I know that MoCalc2012 software provides total density of States
>  (DOS), but i'm unable to obtain partial density of States
>  thanks in advance
>  Gregorio
 --
 Reinaldo Pis Diez
 PhD in Chemistry
 Principal Researcher - CONICET (Argentina)
 Associated Professor - UNLP (Argentina)
 Email: pis_diez.at.quimica.unlp.edu.ar
 Tel: +54 221 424 0172