ORCA

Das Programm ORCA ist ein modernes elektronisches Strukturprogrammpaket, geschrieben von Prof. F. Neese, mit Beiträgen von Ute Becker, Dmytro Bykov, Dmitry Ganyushin, Andreas Hansen, Robert Izsak, Dimitrios G. Liakos, Christian Kollmar, Simone Kossmann, Dimitrios A. Pantazis, Taras Petrenko, Christoph Reimann, Christoph Riplinger, Michael Roemelt, Barbara Sandhöfer, Igor Schapiro, Kantharuban Sivalingam, Frank Wennmohs, Boris Wezisla und Beiträgen unserer Mitarbeiter: Mihály Kállay, Stefan Grimme, Edward Valeev. Die Binärpakete von ORCA sind für akademische Anwender für eine Vielzahl von Plattformen kostenlos verfügbar.

ORCA ist ein flexibles, effizientes und einfach zu bedienendes Universalwerkzeug für die Quantenchemie mit besonderem Schwerpunkt auf spektroskopischen Eigenschaften von Open-Shell-Molekülen. Es bietet eine breite Palette von quantenchemischen Standardmethoden, die von semiempirischen Methoden über DFT bis hin zu Single- und Multireferenz korrelierten ab initio-Methoden reichen. Es kann auch Umwelt- und relativistische Effekte behandeln.

Aufgrund des benutzerfreundlichen Stils gilt ORCA als hilfreiches Werkzeug nicht nur für Computerchemiker, sondern auch für Chemiker, Physiker und Biologen, die daran interessiert sind, den vollen Informationsgehalt ihrer experimentellen Daten mit Hilfe von Berechnungen zu entwickeln.

Eine vollständige Liste der Möglichkeiten von ORCA finden Sie in unserem aktuellen Referenzhandbuch.

Frank Wennmohs

Dr. Frank Wennmohs

Vita

2018: Leiter des Entwicklungsteams ORCA am Max-Planck-Institut für Kohlenforschung in Mülheim an der Ruhr
bis 2017: Leiter der Entwicklungsteams ORCA am Max-Planck-Institut für Chemische Energie Konversion

Forschungsthemen

ORCA - An ab initio, DFT and semiempirical SCF-MO package

ORCA - An ab initio, DFT and semiempirical SCF-MO package

The program ORCA is a modern electronic structure program package written by Prof. F. Neese, with contributions from Ute Becker, Dmytro Bykov, Dmitry Ganyushin, Andreas Hansen, Robert Izsak, Dimitrios G. Liakos, Christian Kollmar, Simone Kossmann, Dimitrios A. Pantazis, Taras Petrenko, Christoph Reimann, Christoph Riplinger, Michael Roemelt, Barbara Sandhöfer, Igor Schapiro, Kantharuban Sivalingam, Frank Wennmohs, Boris Wezisla and contributions from our collaborators: Mihály Kállay, Stefan Grimme, Edward Valeev. The binaries of ORCA are available free of charge for academic users for a variety of platforms.

ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.

Due to the user-friendly style, ORCA is considered to be a helpful tool not only for computational chemists, but also for chemists, physicists and biologists that are interested in developing the full information content of their experimental data with help of calculations.

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

Mitarbeiter

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Becker, Ute

+49(0)208/306-2169

ute.becker((atsign))kofo.mpg.de
Lenk, Dagmar

+49 (0)208 306 - 2153

dlenk((atsign))kofo.mpg.de
Dr. Liakos, Dimitrios

+49 (0)208 306 - 2160

dgliakos((atsign))kofo.mpg.de
Sivalingam, Kantharuban

+49 (0)208 306 - 2169

kantharuban.sivalingam((atsign))kofo.mpg.de
Dr. Wennmohs, Frank

+49 (0)208 306 - 2165

frank.wennmohs((atsign))kofo.mpg.de