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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
  
  
• 5 Single-reference electron correlation treatments
  • 5.1 Closed-shell correlation methods
  • 5.2 Open-shell correlation methods
  
  
• 6 MCSCF and CASSCF calculations
  • 6.1 Complete Active Space Self-Consistent Field, CASSCF
  • 6.2 Restricted Active Space self-consistent field, RASSCF
  • 6.3 State-averaged MCSCF
  • 6.4 MCSCF with selected configurations
  
  
• 7 Multireference electron correlation methods
  • 7.1 Multireference configuration interaction (MRCI)
  • 7.2 Multireference perturbation theory, CASPT2, CASPT3
  
  
• 8 Density functional calculations
• 9 Geometry optimization
• 10 Frequency calculations
• 11 Relativistic effects and pseudopotentials
• 12 Integral-direct calculations
• 13 Density fitting approximations
• 14 Local correlation treatments
  • 14.1 Introduction
  • 14.2 Invoking local correlation methods
  • 14.3 Orbital localization
  • 14.4 Choice of domains
  • 14.5 Choice of pair classes
  • 14.6 Doing it right
  
  
• 15 Explicitly correlated methods
  • 15.1 Options
  • 15.2 Reference functions
  • 15.3 Wave function Ansätze
  • 15.4 The correlation factor
  • 15.5 Basis sets
  • 15.6 Symmetry
  • 15.7 CABS Singles correction
  • 15.8 CCSD(T)-F12
  
  
• 16 Advanced features of MOLPRO
  • 16.1 Memory control
  • 16.2 Restarting calculations
  • 16.3 Print options
  • 16.4 Convergence thresholds
  • 16.5 Variables
  • 16.6 Program control using do loops, if blocks and goto commands
  • 16.7 Tables and Plotting
  • 16.8 Interface to MOLDEN
  • 16.9 molproView