CCL: Density of States with ORCA

 Sent to CCL by: "Jim Kress" [jimkress35:+:gmail.com]
 Use AOMix
 http://www.sg-chem.net/aomix/
 Jim
 -----Original Message-----
 > From: owner-chemistry+jimkress35==gmail.com() ccl.net [mailto:owner-chemistry+jimkress35==gmail.com() ccl.net] On Behalf Of
 Reinaldo Pis Diez pis_diez- -quimica.unlp.edu.ar
 Sent: Thursday, April 09, 2015 1:44 PM
 To: Kress, Jim
 Subject: CCL: Density of States with ORCA
 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 0172http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt