Enable PM3-D and AM1-D to run MD, RPMD, and OPTIMIZATION.

• Reporter: mikiya_fujii
• Owner: mikiya_fujii
• Type: Bugs
• Status: Closed
• Component: (None)
• MileStone: ver0.2 (closed)
• Priority: 7
• Severity: 7
• Resolution: None
• File: None

Details

Following input leads to an error at Rev. 725.

THEORY
   pm3-d
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
SCF_END

MD
   total_steps 5
   electronic_state 0
   dt 0.05
MD_END

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

The error is following:

**********  START: Molecular dynamics  **********
Error in md::MD::CheckEnableTheoryType: Non available theory is set.
	theory type = PM3-D

Ticket History (3/4 Histories)

2012-06-07 23:09 Updated by: mikiya_fujii

• New Ticket "Enable PM3-D and AM1-D to run MD, MC, RPMD, and OPTIMIZATION." created

2012-06-07 23:10 Updated by: mikiya_fujii

• Details Updated

2012-06-07 23:15 Updated by: mikiya_fujii

• Summary Updated

2012-06-07 23:18 Updated by: mikiya_fujii

• Status Update from Open to Closed
• Ticket Close date is changed to 2012-06-07 23:18

Comment

Completed at Rev. 726.