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      • module.header
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MOLCASΒΆ

  • module.header
  • basisset
  • coordinates
  • wave.specs
  • pcm
  • kirkwood
  • seward.generate
  • wave.printout
  • scf-ksdft
  • orbital.specs
  • orbital.specs.fermi
  • ci.expansion
  • mixed.ci.coeffs
  • caspt2.root
  • mulliken
    • mulliken.header
    • mulliken.charges
    • mulliken.spin
  • symmetry
  • properties
    • root
    • mol.props
  • loprop
  • extras
  • multicaspt2
  • final.caspt2
  • spin.orbit
    • eigenvalues
  • spin.free
    • eigenvalues
    • strengths
  • energy.statistics
  • vibrations
  • thermochemistry
    • zpve
  • constraint
  • cchc
  • atom.expansion
  • dynamic.loprop
  • molcas.input
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