Ticket #28663

failure of correct end of directive

Open Date: 2012-06-07 22:54 Last Update: 2012-06-07 23:04

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Status:
Open
Component:
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MileStone:
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Priority:
2
Severity:
2
Resolution:
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Details

Following input leads to segmentation fault because of "END_SCF" at rev. 725

THEORY
   mndo
THEORY_END

SCF
   max_iter 50
   rms_density 0.000001
   damping_thresh 1.0 
   damping_weight 0.0 
   diis_num_error_vect 5
   diis_start_error 0.1 
   diis_end_error 0.00000002
END_SCF

GEOMETRY
   C                  0.0000     0.0200     0.0000
   C                  1.4938    -0.0150     0.0020
   H                 -0.3500     1.0411     0.0010
   H                 -0.3681    -0.5205    -0.9200
   H                 -0.3700    -0.5208     0.9016
   H                  1.8519     0.5200    -0.9007
   H                  1.8300     0.5240     0.9100
   H                  1.8600    -1.0401     0.0000
GEOMETRY_END

Ticket History (2/2 Histories)

2012-06-07 22:54 Updated by: mikiya_fujii
  • New Ticket "failure of correct end of directive" created
2012-06-07 23:04 Updated by: mikiya_fujii
  • Details Updated

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