From owner-chemistry@ccl.net Thu Apr  9 15:37:01 2015
From: "Reinaldo Pis Diez pis_diez- -quimica.unlp.edu.ar" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Density of States with ORCA
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X-Original-From: Reinaldo Pis Diez <pis_diez^quimica.unlp.edu.ar>
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Date: Thu, 09 Apr 2015 14:44:21 -0300
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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