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- Tue Jan 19, 2010 2:42 pm
- Forum: VTSTTools
- Topic: about Dimer calculations
- Replies: 1
- Views: 4961
about Dimer calculations
hello everybody ! I am calculating CO oxidation on metal surface with dimer method. After converged, I obained this results in DIMCAR as following: Step Force Torque Energy Curvature Angle 1 0.21493 6.76320 -138.77518 -6.02919 5.67156 1 0.21493 4.71126 -138.77518 -6.89996 7.23314 1 0.21493 4.74963 -...