Software update: the ORCA program system, version 4.0

This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the first article in 2012. WIREs Comput Mol Sci 2018, 8:e1327. doi: 10.1002/wcms.1327

[1]  Frank Neese,et al.  Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides. , 2016, Journal of chemical theory and computation.

[2]  Troy Van Voorhis,et al.  Nonlocal van der Waals density functional: the simpler the better. , 2010, The Journal of chemical physics.

[3]  Frank Neese,et al.  The ORCA program system , 2012 .

[4]  F. Neese,et al.  A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions , 2011 .

[5]  Frank Neese,et al.  Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method. , 2017, Journal of chemical theory and computation.

[6]  Jean-Paul Malrieu,et al.  Specific CI calculation of energy differences: Transition energies and bond energies , 1993 .

[7]  Frank Neese,et al.  SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals. , 2016, The Journal of chemical physics.

[8]  Frank Neese,et al.  Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave function. , 2013, The journal of physical chemistry. A.

[9]  Christopher J. Pollock,et al.  Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K$$\varvec{\beta} $$β emission spectra , 2016, Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry.

[10]  Frank Neese,et al.  Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals. , 2015, The Journal of chemical physics.

[11]  Frank Neese,et al.  All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. , 2008, Journal of chemical theory and computation.

[12]  Frank Neese,et al.  First-principles calculations of zero-field splitting parameters. , 2006, The Journal of chemical physics.

[13]  Frank Neese,et al.  Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. , 2016, Journal of chemical theory and computation.

[14]  Frank Neese,et al.  Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space. , 2013, The Journal of chemical physics.

[15]  Frank Neese,et al.  SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals. , 2017, The Journal of chemical physics.

[16]  R. Cimiraglia,et al.  n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants , 2002 .

[17]  Wilfried Meyer,et al.  Configuration Expansion by Means of Pseudonatural Orbitals , 1977 .

[18]  Frank Neese,et al.  All-Electron Scalar Relativistic Basis Sets for the Lanthanides. , 2009, Journal of chemical theory and computation.

[19]  Frank Neese,et al.  All-Electron Scalar Relativistic Basis Sets for the Actinides , 2011 .

[20]  Frank Neese,et al.  First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets , 2015 .

[21]  Frank Neese,et al.  All‐electron basis sets for heavy elements , 2014 .

[22]  Frank Neese,et al.  A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method. , 2015, Journal of chemical theory and computation.

[23]  Frank Neese,et al.  An efficient and near linear scaling pair natural orbital based local coupled cluster method. , 2013, The Journal of chemical physics.

[24]  Frank Neese,et al.  An overlap fitted chain of spheres exchange method. , 2011, The Journal of chemical physics.

[25]  C. Bannwarth,et al.  Dispersion-Corrected Mean-Field Electronic Structure Methods. , 2016, Chemical reviews.

[26]  Frank Neese,et al.  Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory. , 2016, Inorganic chemistry.

[27]  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 .

[28]  Frank Neese,et al.  Towards a pair natural orbital coupled cluster method for excited states. , 2016, The Journal of chemical physics.

[29]  Frank Neese,et al.  A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy. , 2013, The Journal of chemical physics.

[30]  Frank Neese,et al.  A toolchain for the automatic generation of computer codes for correlated wavefunction calculations , 2017, J. Comput. Chem..

[31]  Frank Neese,et al.  Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2- Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations. , 2017, Inorganic chemistry.

[32]  Manoj K. Kesharwani,et al.  Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. , 2015, Journal of chemical theory and computation.

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

[34]  Stefan Grimme,et al.  A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules , 2014 .

[35]  J. P. Malrieu,et al.  Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions , 1973 .

[36]  Frank Neese,et al.  Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study. , 2017, Chemistry.

[37]  Frank Neese,et al.  Correlated ab initio spin densities for larger molecules: orbital-optimized spin-component-scaled MP2 method. , 2010, The journal of physical chemistry. A.

[38]  Frank Neese,et al.  A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry. , 2016, Faraday discussions.

[39]  Edward F. Valeev,et al.  A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory. , 2017, The Journal of chemical physics.

[40]  Peter Pulay,et al.  Localizability of dynamic electron correlation , 1983 .

[41]  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.

[42]  Frank Neese,et al.  Comparison of fully internally and strongly contracted multireference configuration interaction procedures. , 2016, The Journal of chemical physics.

[43]  Dimitrios G Liakos,et al.  Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory. , 2015, Journal of chemical theory and computation.

[44]  B. H. Loo,et al.  Enhanced Raman spectroscopic study of the adsorption of thiocarbohydrazide on silver and copper electrode surfaces , 1990 .

[45]  Frank Neese,et al.  Natural triple excitations in local coupled cluster calculations with pair natural orbitals. , 2013, The Journal of chemical physics.

[46]  Frank Neese,et al.  Automatic Generation of Auxiliary Basis Sets. , 2017, Journal of chemical theory and computation.

[47]  Frank Neese,et al.  Surface Adsorption Energetics Studied with "Gold Standard" Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110). , 2016, The journal of physical chemistry letters.

[48]  Frank Neese,et al.  Automatic active space selection for the similarity transformed equations of motion coupled cluster method. , 2017, The Journal of chemical physics.

[49]  Frank Neese,et al.  All-electron scalar relativistic basis sets for the 6p elements , 2012, Theoretical Chemistry Accounts.