Natural triple excitations in local coupled cluster calculations with pair natural orbitals

The orbital-specific virtual local triples correction: OSV-L(T)

(2013) Martin Schütz et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems

(2012) Lee M. J. Huntington et al.   JOURNAL OF CHEMICAL PHYSICS

The orbital-specific-virtual local coupled cluster singles and doubles method

(2012) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Christof Hättig et al.   JOURNAL OF CHEMICAL PHYSICS

Incremental CCSD(T)(F12)|MP2-F12—A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules

(2012) Joachim Friedrich et al.   Journal of Chemical Theory and Computation

The Cobalt–Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations

(2012) Pawel M. Kozlowski et al.   Journal of Chemical Theory and Computation

Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods

(2012) Dimitrios G. Liakos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals

(2012) Christine Krause et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An overlap fitted chain of spheres exchange method

(2011) Róbert Izsák 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

A general-order local coupled-cluster method based on the cluster-in-molecule approach

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

Local pair natural orbitals for excited states

(2011) Benjamin Helmich et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Andreas Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Ionization energies of water from PNO-CI calculations

(2010) Wilfried Meyer   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller−Plesset Perturbation Theories

(2010) Wei Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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†

(2010) Wei Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Local correlation calculations using standard and renormalized coupled-cluster approaches

(2009) Wei Li et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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