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Table of Contents

  1. Quickstart
  2. How to read this manual
  3. Running Molpro
  4. Running Molpro on parallel computers
  5. gmolpro graphical user interface
  6. Definition of Molpro input language
  7. General program structure
  8. Introductory examples
  9. General hints - frequently asked questions
  10. Program control
  11. File handling
  12. Variables
  13. Tables and plotting
  14. Molecular geometry
  15. Basis input
  16. Effective core potentials
  17. Core polarization potentials
  18. Integration
  19. Density fitting
  20. The SCF program
  21. The density functional program
  22. Time-dependent density functional theory
  23. Møller Plesset perturbation theory
  24. The closed shell CCSD program
  25. Excited states with equation-of-motion CCSD (EOM-CCSD)
  26. The closed-shell density fitting CC2 program for ground and excited states
  27. Open-shell coupled cluster theories
  28. Explicitly correlated methods
  29. Orbital localization
  30. Intrinsic basis bonding analysis (IAO/IBO)
  31. Local correlation methods with pair natural orbitals (PNOs)
  32. Multireference local correlation methods (PNO-CASPT2)
  33. PAO-based local correlation treatments
  34. Local methods for excited states
  35. The MCSCF program MULTI
  36. The VB program CASVB
  37. The NEVPT2 program
  38. Automated construction of atomic valence active spaces
  39. The MRCI program
  40. Multireference Rayleigh Schrödinger perturbation theory
  41. Internally contracted multireference coupled-cluster theory
  42. The MRCC program of M. Kallay (MRCC)
  43. The full CI program
  44. Energy gradients
  45. Geometry optimization (OPTG)
  46. Harmonic vibrational frequencies (FREQUENCIES)
  47. PES generators
  48. PES transformations
  49. Vibrational SCF programs
  50. Vibration correlation programs
  51. Processing of rovibrational line lists (DAT2GR)
  52. Vibrational perturbation theory (VPT2)
  53. Franck-Condon calculations
  54. Intermolecular interaction energies
  55. Properties and expectation values
  56. Relativistic corrections
  57. Spin-orbit-coupling
  58. Basis set extrapolation
  59. The COSMO model
  60. Dump density or orbital values (CUBE)
  61. Non adiabatic coupling matrix elements
  62. Quasi-diabatization
  63. Ab initio multiple spawning dynamics
  64. SMILES
  65. Symmetry-adapted intermolecular perturbation theory
  66. Kohn-Sham random-phase approximation
  67. Chemical shieldings, magnetizability, and rotational g-tensor
  68. Minimization of functions
  69. Nuclear-electronic orbital method
  70. Instantons
  71. QM/MM interfaces
  72. Projection-based WF-in-DFT embedding
  73. Region
  74. The TDHF and TDKS programs
  75. Orbital merging
  76. Matrix operations
  77. Post-processing of output and databases
  78. Physical constants