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<<<<<<<<<<<<<<< OUTPUT FROM PROCESS 0 >>>>>>>>>>>>>>>
distribution of control by ridft_mpi/rdgrad_mpi
operating system is UNIX !
hostname is bogon
data group $actual step is not empty
due to the abend of ridft
this is only a subsequent error message
check reason for abend in the other output files ...
use the command 'actual -r' to get rid of that
quit: process 0 failing ...
========================
internal module stack:
------------------------
rdgrad
turbo_setup
========================
CONTRL dead = actual step
Consider to contact the Turbomole support:
turbomole@cosmologic.de
rdgrad ended abnormally
error in gradient step (1)
以上为输出文件,说是 error in gradient step。不知道怎么修改,def-svp基组算的好好的,改用 def-tzvp 就出这样的错?求高人指点?感谢!
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