The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

(2016) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model

(2016) Pablo Baudin et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital spaces in the divide-expand-consolidate coupled cluster method

(2016) Patrick Ettenhuber et al.   JOURNAL OF CHEMICAL PHYSICS

The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient

(2016) Dmytro Bykov et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

(2015) Dmytro Bykov et al.   MOLECULAR PHYSICS

Analytic Molecular Hessian Calculations for CC2 and MP2 Combined with the Resolution of Identity Approximation

(2013) Daniel H. Friese et al.   Journal of Chemical Theory and Computation

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition

(2012) Petr Čársky et al.   JOURNAL OF CHEMICAL PHYSICS

The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Møller-Plesset perturbation theory

(2012) Ida-Marie Høyvik et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme

(2012) Kasper Kristensen et al.   JOURNAL OF CHEMICAL PHYSICS

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

(2012) Kasper Kristensen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method

(2011) Takeshi Nagata 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

Tensor factorizations of local second-order Møller–Plesset theory

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

A Locality Analysis of the Divide–Expand–Consolidate Coupled Cluster Amplitude Equations

(2011) Kasper Kristensen et al.   Journal of Chemical Theory and Computation

The ORCA program system

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

Derivative studies in hartree-fock and møller-plesset theories

(2010) J. A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Linear scaling coupled cluster method with correlation energy based error control

(2010) Marcin Ziółkowski et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

(2010) Simone Kossmann et al.   Journal of Chemical Theory and Computation

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

An atomic orbital-based reformulation of energy gradients in second-order Møller–Plesset perturbation theory

(2008) Sabine Schweizer et al.   JOURNAL OF CHEMICAL PHYSICS

Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

(2008) Masato Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS

Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO–MP2 theory

(2008) Bernd Doser et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS