ORCA - Leistungsmerkmale
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)
5) CASSCF:
- 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
6) MRCI
- 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