Orbital localization

Search:

Orbital localization

From: Nuno A. G. Bandeira <PCL41811_at_email.domain.hidden>
Date: Wed, 23 Jul 2003 04:03:49 +0100

Hello,

I've run an orbital localization procedure during a geometry
optimization and after 1000 iterations it didn't converge. It never even
went past the first orbital localization cycle.

Is there any way I can alter the orbital localization parameters - no.
of cycles, convergence criteria etc. ?

The manual is not at all explicit on this issue.

-- 
"«Go on!» Palavras d’El-Rei / Não vejo razão para plebiscito / Não julgo 
difícil o reconhecimento" Aires de Ornelas 14 Jan. 1919
Nuno A. G. Bandeira - IST, Lisbon
--------------------------------------
Received on 2003-07-23 05:04:05

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