[CPMD-list] the difference between isolated molecule and Cell

[Juerg Hutter]

Hi

from the manual:

ISOLATED MOLECULE
Calculate the ionic temperature
assuming that the system consists of an isolated
molecule or cluster.

Note:  This keyword affects exclusively
       the determination of the number of dynamical degrees of
       freedom.
       This keyword does not activate the 'cluster option' SYMMETRY 0,
       but it is activated if SYMMETRY 0 is used.
       It allows studying an isolated molecule or cluster
       within periodic boundary conditions.

There is NO effect on the electronic calculation!
The periodicity in the electronic calculation is affected
by the SYMMETRY keyword only.

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Tue, 26 Nov 2002, Rongjian Sa wrote:

> Dear everyone,
>
> I want to know what is the difference if the isolated molecule option was selected? I have compared the optimized results and total energy of some molecule, I can not find any difference when use this option or not use. So who can tell me when and how I can use it ?
> Thank you!
> Sincerely yours,
> Rongjian Sa