The ORCA program system

ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency. © 2011 John Wiley & Sons, Ltd.

[1]  F. Neese,et al.  Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals. , 2009, Inorganic chemistry.

[2]  Frank Neese,et al.  Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy. , 2010, Journal of the American Chemical Society.

[3]  Frank Neese,et al.  First-principles calculations of magnetic circular dichroism spectra. , 2008, The Journal of chemical physics.

[4]  Frank Neese,et al.  Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations. , 2005, The Journal of chemical physics.

[5]  Frank Neese,et al.  Prediction of iron K-edge absorption spectra using time-dependent density functional theory. , 2008, The journal of physical chemistry. A.

[6]  Frank Neese,et al.  Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS). , 2006, The journal of physical chemistry. A.

[7]  Frank Neese,et al.  Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. , 2008, Journal of chemical theory and computation.

[8]  F. Neese,et al.  Double-hybrid density functional theory for excited electronic states of molecules. , 2007, The Journal of chemical physics.

[9]  Frank Neese,et al.  Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method. , 2010, Journal of chemical theory and computation.

[10]  F. Neese,et al.  Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications. , 2007, The Journal of chemical physics.

[11]  Frank Neese,et al.  Calibration of scalar relativistic density functional theory for the calculation of sulfur K-edge X-ray absorption spectra. , 2010, Inorganic chemistry.

[12]  Frank Neese,et al.  A spectroscopy oriented configuration interaction procedure , 2003 .

[13]  Frank Neese,et al.  First-principles calculation of nuclear resonance vibrational spectra , 2007 .

[14]  Dimitrios G Liakos,et al.  Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods. , 2011, Journal of chemical theory and computation.

[15]  Frank Neese,et al.  Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra , 2008 .

[16]  F. Neese,et al.  Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method. , 2009, The Journal of chemical physics.

[17]  Frank Neese,et al.  Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities , 2007 .

[18]  Dimitrios G Liakos,et al.  Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. , 2009, The Journal of chemical physics.

[19]  F. Neese,et al.  Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange , 2009 .

[20]  Frank Neese,et al.  Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy. , 2007, The Journal of chemical physics.

[21]  Frank Neese,et al.  Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory , 2002 .

[22]  Frank Neese,et al.  Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics. , 2009, Journal of chemical theory and computation.

[23]  F. Neese,et al.  A comparative study of single reference correlation methods of the coupled-pair type , 2008 .

[24]  Frank Neese,et al.  A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation. , 2010, Journal of Chemical Theory and Computation.