ORCA - Capabilities

For a complete list of ORCA's capabilities, see our current reference manual.

New Features:

1) The parallelization of the program is now completed. All modules, including MRCI, are now parallel. Parallel performance has been improved in numerous cases.

2) A new module for performing efficient spin adpted single excitation configuration interaction calculations for open shell systems (ROCIS). This is particularly powerful for the calculation of transition metal L-edge X-ray absorption spectra. It is parallelized

3) A new module performing molecular dynamics calculations with ORCA. Also available for methods that only feature numerical gradients.

4) MDCI module:

  • Orbital optimized coupled cluster version for RHF and UHF (also parallelized)
  • Brückner coupled cluster (including triples) for RHF and UHF
  • SEIO functional for orbital invariant, stationary coupled pair calculations
  • Open shell LPNO-CEPA,QCISD and CCSD methods
  • Parameterized CCSD (pCCSD) in canonical and LPNO versions (RHF and UHF)


  • Relativistic CASSCF for the variational treatment of spin orbit coupling. Also uses symmetry.
  • Projection SOC states on spin-free states possible
  • Kramers restricted RELCAS
  • Numerous improvements in NEVPT2 (COSMO, Trajectories and scans, Direct-RI modeless storage)
  • Improved convergence and convergence aids (... but we are still working on this)
  • Spin-Spin coupling in QDPT CASSCF/NEVPT2 for magnetic properties
  • Determinant based full CI program added for the CI step


  • Fully parallelized including the QDPT procedure for magnetic properties

7) General/Misc. improvements

  • VDW10. Latest dispersion correction from the group of Grimme
  • Nonlocal DFT-NL for incorporation of dispersion in DFT
  • PW6 B95, PWP B95, RI-PWP B95 functionals
  • Rappoport/Furche optimized basis sets for properties
  • Basis set extrapolation now works also with def2 basis sets
  • Densities for interactive orca_plot
  • Differences and transition densities in orca_plot
  • Natural orbitals for unrelaxed MP2 density
  • SOS-MP2, SOS-RI-MP2, SOS-OO-RI-MP2 energies + gradients
  • DKH picture change for g-tensors
  • Overlap fitted RIJCOSX procedure leads to further speedups and improvements in accuracy
  • Libint2 for more efficient integral evaluation (uses contraction)
  • Parallelization of point charge correction for QM/MM
  • Interface to the MRCC program by Mihály Kállay
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