Re: Using DENSF

Search:

Re: Using DENSF

From: Marcel Swart <m.swart_at_email.domain.hidden>
Date: Mon, 30 May 2005 10:20:27 +0200
X-Mailer: Apple Mail (2.622)

See the Utilities manual how to specify the range of MO's that you want
to see plotted.
Something like

ORBITALS
  HOMOn LUMOm
END

will do the trick (where n and m are integers, see the manual).

On May 29, 2005, at 9:29 PM, DCC9000 wrote:

> Hi.
> I am using the program Densf to get all the molecular orbitals of a
> molecule. I tried all the options but finally I was reduced to
> only use the option "grid save coarse" to get only four MOs.
> My calculation is a RHF one, singlet, zero net charge (DZP+BP).
> Has anyone experience with Desnf that can help me?.
> Thank you very much.
> J.S. Gomez-Jeria
––––––––––––––––––––––––––––––––––––––––––––
dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel +31-(0)20-5987619
Fax +31-(0)20-5987629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
––––––––––––––––––––––––––––––––––––––––––––
Received on 2005-05-30 10:20:39

This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET