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Contents

• References
• 1 Preface
• 2 How an ab initio calculation works
• 3 How to run MOLPRO
• 4 How to prepare an input file
  • 4.1 Geometry specification
  • 4.2 Basis set specification
  • 4.3 Method and wavefunction specification
  • 4.4 Variables
  
  
• 5 Hartree-Fock
  • 5.1 Closed-shell Hartree-Fock calculations
  • 5.2 Open-shell Hartree-Fock calculations
  
  
• 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 Multi-state CASPT2
• 10 Density functional calculations
• 11 Geometry optimization
• 12 Frequency calculations
• 13 Relativistic effects and pseudopotentials
  • 13.1 Scalar relativistic effects
  • 13.2 Relativistic pseudopotentials
  • 13.3 Spin-orbit coupling
  
  
• 14 Core correlation
• 15 Integral-direct calculations
• 16 Density fitting approximations
• 17 Local correlation treatments
  • 17.1 Introduction
  • 17.2 Invoking local correlation methods
  • 17.3 Orbital localization
  • 17.4 Choice of domains
  • 17.5 Choice of pair classes
  • 17.6 Doing it right
  
  
• 18 Explicitly correlated methods
  • 18.1 Options
  • 18.2 Reference functions
  • 18.3 Wave function Ansätze
  • 18.4 The correlation factor $\hat F_{12}$
  • 18.5 Basis sets
  • 18.6 Symmetry
  • 18.7 CABS Singles correction
  • 18.8 CCSD(T)-F12
  
  
• 19 Advanced features of MOLPRO
  • 19.1 Memory control
  • 19.2 Restarting calculations
  • 19.3 Variables
  • 19.4 Print options
  • 19.5 Convergence thresholds
  • 19.6 Program control using do loops, if blocks and goto commands
  • 19.7 Tables and Plotting
  • 19.8 Basis set extrapolation
  • 19.9 Interface to MOLDEN
  • 19.10 molproView