Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals

Correlated wavefunction methods in bioinorganic chemistry

(2011) Frank Neese et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Cost reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques

(2011) Zoltán Rolik et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient local coupled cluster method for accurate thermochemistry of large systems

(2011) Hans-Joachim Werner et al.   JOURNAL OF CHEMICAL PHYSICS

Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals

(2011) David P. Tew et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor factorizations of local second-order Møller–Plesset theory

(2011) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)2+Core Revisited

(2011) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods

(2011) Jens Antony et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of Ca2+/Sr2+Substitution on the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II: A Combined Multifrequency EPR,55Mn-ENDOR, and DFT Study of the S2State

(2011) Nicholas Cox et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ionization energies of water from PNO-CI calculations

(2010) Wilfried Meyer   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

pCCSD: Parameterized coupled-cluster theory with single and double excitations

(2010) Lee M. J. Huntington et al.   JOURNAL OF CHEMICAL PHYSICS

A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation

(2010) Anakuthil Anoop et al.   Journal of Chemical Theory and Computation

Effects of Discrete Charge Clustering in Simulations of Charged Interfaces

(2010) John M. A. Grime et al.   Journal of Chemical Theory and Computation

Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods

(2010) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method

(2010) Simone Kossmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The coupled electron pair approximation: variational formulation and spin adaptation

(2010) Christian Kollmar et al.   MOLECULAR PHYSICS

Editorial

(2010) Martin Head-Gordon   MOLECULAR PHYSICS

Accurate Theoretical Chemistry with Coupled Pair Models

(2009) Frank Neese et al.   ACCOUNTS OF CHEMICAL RESEARCH

Bond-dissociation using hybrid DFT

(2009) Per E. M. Siegbahn et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules

(2009) Thomas B. Adler et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model

(2008) Edward F. Valeev et al.   JOURNAL OF CHEMICAL PHYSICS

A comparative study of single reference correlation methods of the coupled-pair type

(2007) Frank Wennmohs et al.   CHEMICAL PHYSICS