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README.md

README.md

 
 

rot34-35am1.inp

rot34-35am1.inp

 
 

rot34-35am1.xyz

rot34-35am1.xyz

 
 

rot9-36n31.inp

rot9-36n31.inp

 
 

rot9-36n31.xyz

rot9-36n31.xyz

 
 

README.md

rot9-36n31.inp -- example Firefly (PC-GAMESS) input for dihedral PES scan in full basis set
rot9-36n31.xyz -- result of relax surface scan stored as XYZ movie

rot34-35am1.inp -- example Firefly (PC-GAMESS) input for dihedral PES scan in semi-empiric (AM1) technique
rot9-36n31.xyz -- result of relax surface scan stored as XYZ movie