Related references
Note: Only part of the references are listed.Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
The PNO-MP2 gradient and its application to molecular geometry optimisations
Marius S. Frank et al.
MOLECULAR PHYSICS (2017)
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
Masaaki Saitow et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform
Peter R. Nagy et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Automatic Generation of Auxiliary Basis Sets
Georgi L. Stoychev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach
Giovanni Bistoni et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
Max Schwilk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties
Harley R. McAlexander et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory
Dipayan Datta et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials
Gero Waelz et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques
Gunnar Schmitz et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory
Toru Shiozaki et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
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
Peter Pinski et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Molecular g-tensors from analytical response theory and quasi-degenerate perturbation theory in the framework of complete active space self-consistent field method
Tran Nguyen Lan et al.
MOLECULAR PHYSICS (2015)
Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab lnitio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas-Kroll-Hess Transformation: Case Studies on 4d Transition Metals
Tran Nguyen Lan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic 2Σ and Vinyl Radicals as Test Cases
Tran Nguyen Lan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems
Gunnar Schmitz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Pair natural orbitals in explicitly correlated second-order moller-plesset theory
David P. Tew et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Moller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformation
Barbara Sandhoefer et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
Benjamin Helmich et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
The orbital-specific virtual local triples correction: OSV-L(T)
Martin Schuetz et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors
Dmitry Ganyushin et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An efficient and near linear scaling pair natural orbital based local coupled cluster method
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
A O(N3) scaling PNO-MP2 method using a hybrid OSV-PNO approach with an iterative direct generation of OSVs
Gunnar Schmitz et al.
MOLECULAR PHYSICS (2013)
The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Moller-Plesset perturbation theory
Ida-Marie Hoyvik et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Optimization of orbital-specific virtuals in local Moller-Plesset perturbation theory
Yuki Kurashige et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
The orbital-specific-virtual local coupled cluster singles and doubles method
Jun Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Localized optimized orbitals, coupled cluster theory, and chiroptical response properties
Harley R. McAlexander et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
An efficient local coupled cluster method for accurate thermochemistry of large systems
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Local explicitly correlated second-order Moller-Plesset perturbation theory with pair natural orbitals
David P. Tew et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A general-order local coupled-cluster method based on the cluster-in-molecule approach
Zoltan Rolik et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Tensor factorizations of local second-order Moller-Plesset theory
Jun Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Local pair natural orbitals for excited states
Benjamin Helmich et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
Andreas Hansen et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A Locality Analysis of the Divide-Expand-Consolidate Coupled Cluster Amplitude Equations
Kasper Kristensen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Calculation of properties with the coupled-cluster method
Hendrik J. Monkhorst
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties
Katrin Freundorfer et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Toward spectroscopic accuracy for open-shell systems: Molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases
Cristina Puzzarini et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method
Simone Kossmann et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Moller-Plesset Perturbation Theories
Wei Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles
Wei Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Orbital instabilities and spin-symmetry breaking in coupled-cluster calculations of indirect nuclear spin-spin coupling constants
Alexander A. Auer et al.
CHEMICAL PHYSICS (2009)
Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations
Masato Kobayashi et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Local correlation calculations using standard and renormalized coupled-cluster approaches
Wei Li et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Calculation of Electronic g-Tensors using Coupled Cluster Theory
Juergen Gauss et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
The Douglas-Kroll-Hess electron density at an atomic nucleus
Remigius Mastalerz et al.
CHEMICAL PHYSICS LETTERS (2008)
Toward spectroscopic accuracy for organic free radicals:: Molecular structure, vibrational spectrum, and magnetic properties of F2NO
Cristina Puzzarini et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting
Danylo Kats et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds
Joachim Friedrich et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Analytic derivatives for perturbatively corrected double hybrid density functionals: Theory, implementation, and applications
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett et al.
REVIEWS OF MODERN PHYSICS (2007)
Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions
Frank Neese
MOLECULAR PHYSICS (2007)
Density functional for spectroscopy: No long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Local CC2 electronic excitation energies for large molecules with density fitting
Danylo Kats et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Exact decoupling of the Dirac Hamiltonian. III. Molecular properties
A Wolf et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus model
Elena Malkin et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Systematically convergent basis sets for transition metals.: I.: All-electron correlation consistent basis sets for the 3d elements Sc-Zn -: art. no. 064107
NB Balabanov et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
The importance of three-body terms in the fragment molecular orbital method
DG Fedorov et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: Density functional study of quinone radical anion-solvent interactions
S Sinnecker et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals
R Improta et al.
CHEMICAL REVIEWS (2004)
Exact decoupling of the Dirac Hamiltonian. I. General theory
M Reiher et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Local correlation in coupled cluster calculations of molecular response properties
NJ Russ et al.
CHEMICAL PHYSICS LETTERS (2004)
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order
M Reiher et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Higher-order equation-of-motion coupled-cluster methods
S Hirata
JOURNAL OF CHEMICAL PHYSICS (2004)
Probing hydrogen bonding to quinone anion radicals by 1H and 2H ENDOR spectroscopy at 35 GHz
M Flores et al.
CHEMICAL PHYSICS (2003)
Correlated ab initio calculation of electronic g-tensors using a sum over states formulation
F Neese
CHEMICAL PHYSICS LETTERS (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
M Cossi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin-orbit coupling as studied by coupled perturbed Kohn-Sham theory
F Neese
JOURNAL OF CHEMICAL PHYSICS (2003)
Local treatment of electron excitations in the EOM-CCSD method
T Korona et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
M Schutz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)
Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules
TD Crawford et al.
CHEMICAL PHYSICS LETTERS (2002)
n-electron valence state perturbation theory:: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Linear scaling local correlation approach for solving the coupled cluster equations of large systems
SH Li et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree-Fock and Kohn-Sham theory
F Neese
JOURNAL OF CHEMICAL PHYSICS (2001)
Introduction of n-electron valence states for multireference perturbation theory
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Configuration interaction calculation of electronic g tensors in transition metal complexes
F Neese
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2001)
Low-order scaling local electron correlation methods.: IV.: Linear scaling local coupled-cluster (LCCSD)
M Schütz et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Density functional calculations of electronic g-tensors using spin-orbit pseudopotentials and mean-field all-electron spin-orbit operators
OL Malkina et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Local perturbative triples correction (T) with linear cost scaling
M Schütz et al.
CHEMICAL PHYSICS LETTERS (2000)
Share Paper
