Contents

• General Presentation
  • Useful reading and references
  
  
• Gaussian and GAMESS inputs
  • GAMESS
  • Gaussian
  
  
• grid09 input
  • Input example: water molecule
  
  
• bas09 input
  • Example: H₂O all electron calculation
  • Example: H₂O pseudopotential (large core) calculation
  
  
• top_sym input
  • Example
  
  
• pop09 and fast_pop input
  • Example: H₂O all electron calculation
  • pop09 output: definition of calculated properties.
  
  
• search09 input
  • Example
  
  
• wfn file manipulations
  • sym_wfn
  • mod_wfn
  • basin_prob
  
  
• Visualization
  • sbf_to_cube and sbf_to_am inpiuts