[CPMD-list] Surface hopping

[Juerg Hutter]

Hi

although the surface hopping code is part of the CPMD
distribution it is currently disabled.
I don't know the reason for this but the people working
with and on this part of the code should comment.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Fri, 9 Nov 2007, Alexey Yanilkin wrote:

> Dear All,
>
> I would be very grateful if you answer my following question:
>
> I have tried to use "SURFACE HOPPING" to model nonadiabatic transitions
>
> &CPMD
>
>  FILE FUSION RESTART.ground RESTART.singlet
>
>  SURFACE HOPPING
>
>  MOLECULAR DYNAMICS BO
>
>  &END
>
>
>
> &SYSTEM
>
>  LOW SPIN EXCITATION ROKS
>
>  SYMMETRY
>
>    1
>
>  CELL
>
>  20.0000 1.0000 1.0000 0.0 0.0 0.0
>
>  CUTOFF
>
>    70.
>
> &END
>
>
>
> And I have the following error :
>
> PROGRAM STOPS IN SUBROUTINE MDPT| TMDBO.AND.TSHOP NOT POSSIBLE [PROC=   0]
>
>
>
> Thank you in advance.
>
>
>
> Sincerely yours, Alexey Yanilkin
>