[CPMD-list] LSD calculation

[BOUYER Frédéric 153746]

Many thanks. I did not pay attention to the MULTIPLICITY keyword...
Frédéric

-----Message d'origine-----
De : Oleg Yazyev [mailto:oleg.yazyev at epfl.ch] 
Envoyé : jeudi 2 septembre 2004 13:21
À : BOUYER Frédéric 153746
Cc : cpmd-list at cpmd.org
Objet : Re: [CPMD-list] LSD calculation

Dear BOUYER,

Why not, if you have the same multiplicity of 1 in both cases?
Have you?

BF1> Dear CPMD users,

BF1>  

BF1> Calculating oxygen (1 atom)
BF1> in a box with and without LSD keyword gives me the same energy. It
looks strange
BF1> to me.

BF1> Anybody could help me to understand
BF1> and to overcome this problem?
 



-- 
Best regards,
 Oleg


______________________________________________________
Oleg Yazyev
Institute of Molecular and Biological Chemistry
Swiss Federal Institute of Technology in Lausanne (EPFL)
EPFL - BCH
CH-1015 Lausanne (Switzerland)
Tel.: +41 21 693 9881
E-mail: oleg.yazyev at epfl.ch
WWW: http://icmbcu001.epfl.ch/yazyev/index.html
_______________________________________________________