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OrcaΒΆ

  • cosmo
  • cpcm
  • geometry
  • brokensym
  • vibrations
  • enthalpy
  • gibbs
  • innerenergy
  • thermochemistry
  • irspectrum
  • enthalpy
  • casscf
  • nevpt2
  • orbitalenergies
  • mullikenpopulation
    • atomiccharges
    • atomicchargesspin
  • loewdin
    • loewdin
    • loewdin
  • mayer
    • mayercharges
    • bonds
  • quasirestrictedmo
  • electricproperties
    • dipole
    • quadrupole
  • natural
  • basis
  • basisecp
  • finalspenergy
  • totalenergy
  • scfsettings
  • spincontamination
  • mp2
  • ci
    • coupledClusterEnergy
    • rhfTriplesCorr
    • triplesCorr
  • nmr
  • tddft
    • excitedstates
    • absorptionspec
  • dftd3
  • eprnmr
  • optsetup
  • header
  • input
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