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. Open-shell coupled cluster theories
  27. Explicitly correlated methods
  28. Orbital localization
  29. Intrinsic basis bonding analysis (IAO/IBO)
  30. Local correlation methods with pair natural orbitals (PNOs)
  31. Multireference local correlation methods (PNO-CASPT2)
  32. PAO-based local correlation treatments
  33. Local methods for excited states
  34. The MCSCF program MULTI
  35. The VB program CASVB
  36. The NEVPT2 program
  37. Automated construction of atomic valence active spaces
  38. The MRCI program
  39. Multireference Rayleigh Schrödinger perturbation theory
  40. Internally contracted multireference coupled-cluster theory
  41. The MRCC program of M. Kallay (MRCC)
  42. The full CI program
  43. Energy gradients
  44. Geometry optimization (OPTG)
  45. Harmonic vibrational frequencies (FREQUENCIES)
  46. PES generators
  47. PES transformations
  48. Vibrational SCF programs
  49. Vibration correlation programs
  50. Processing of rovibrational line lists (DAT2GR)
  51. Vibrational perturbation theory (VPT2)
  52. Franck-Condon calculations
  53. Intermolecular interaction energies
  54. Properties and expectation values
  55. Relativistic corrections
  56. Spin-orbit-coupling
  57. Basis set extrapolation
  58. The COSMO model
  59. Dump density or orbital values (CUBE)
  60. Non adiabatic coupling matrix elements
  61. Quasi-diabatization
  62. Ab initio multiple spawning dynamics
  63. SMILES
  64. Symmetry-adapted intermolecular perturbation theory
  65. Kohn-Sham random-phase approximation
  66. Chemical shieldings, magnetizability, and rotational g-tensor
  67. Minimization of functions
  68. Nuclear-electronic orbital method
  69. Instantons
  70. QM/MM interfaces
  71. Projection-based WF-in-DFT embedding
  72. Region
  73. The TDHF and TDKS programs
  74. Orbital merging
  75. Matrix operations
  76. Post-processing of output and databases
  77. Physical constants