[CPMD-list] Surface hopping

[Alexey Yanilkin]

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
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