Contents

• 1 References
• 2 Preface
• 3 How an ab initio calculation works
• 4 How to run MOLPRO
• 5 How to prepare an input file
  • 5.1 Geometry specification
  • 5.2 Basis set specification
  • 5.3 Method and wavefunction specification
  
  
• 6 Single-reference electron correlation treatments
  • 6.1 Closed-shell correlation methods
  • 6.2 Open-shell correlation methods
  
  
• 7 MCSCF and CASSCF calculations
  • 7.1 Complete Active Space Self-Consistent Field, CASSCF
  • 7.2 Restricted Active Space self-consistent field, RASSCF
  • 7.3 State-averaged MCSCF
  • 7.4 MCSCF with selected configurations
  
  
• 8 Multireference electron correlation methods
  • 8.1 Multireference configuration interaction (MRCI)
  • 8.2 Multireference perturbation theory, CASPT2, CASPT3
  
  
• 9 Density functional calculations
• 10 Geometry optimization
• 11 Frequency calculations
• 12 Integral-direct calculations
• 13 Advanced features of MOLPRO
  • 13.1 Memory control
  • 13.2 Restarting calculations
  • 13.3 Punch files
  • 13.4 Print options
  • 13.5 Convergence thresholds
  • 13.6 Variables
  • 13.7 Program control using do loops, if blocks and goto commands
  • 13.8 Tables and Plotting
  • 13.9 Interface to MOLDEN