Software update: the ORCA program system, version 4.0
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[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.