encountered an error while runing job for optimisation in chemshell using dl_poly And tubomole hybrid
.get_number_of_atoms/========================== Tstep: 7.5 Ttot: 16.4 ==
Use list-based excluded atom code
dl_poly: exact_srf is incompatible with periodic boundaries
param: error writing DL_POLY CONTROL
ChemShell exiting code 1
the following objects are still declared:
*hybrid.turbomole.coords fragment 1 main molecule 1
-
e matrix 1 main unnamed
energy.gradient matrix 1 main unnamed
writing persistent objects to disk…
done
can anyone please tell me how to encounter this error.