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标题: TURBOMOLE计算出错error in gradient step [打印本页]

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Author: akber123 时间: 2020-4-26 16:36
标题: TURBOMOLE计算出错error in gradient step
<<<<<<<<<<<<<<< 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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