OrcaΒΆ
- cosmo
- cpcm
- geometry
- brokensym
- vibrations
- enthalpy
- gibbs
- innerenergy
- thermochemistry
- irspectrum
- enthalpy
- casscf
- nevpt2
- orbitalenergies
- mullikenpopulation
- loewdin
- mayer
- quasirestrictedmo
- electricproperties
- natural
- basis
- basisecp
- finalspenergy
- totalenergy
- scfsettings
- spincontamination
- mp2
- ci
- nmr
- tddft
- dftd3
- eprnmr
- optsetup
- header
- input