Compressed representation of dispersion interactions and long-range electronic correlations

Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals

(2016) Hans-Joachim Werner   JOURNAL OF CHEMICAL PHYSICS

Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions

(2016) Dominic A. Sirianni et al.   Journal of Chemical Theory and Computation

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

(2016) Wolfgang B. Schneider et al.   Journal of Chemical Theory and Computation

An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

(2015) Jonathan Thirman et al.   JOURNAL OF CHEMICAL PHYSICS

Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

(2015) Erik P. Hoy et al.   JOURNAL OF CHEMICAL PHYSICS

Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions

(2015) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

Cover Picture: Understanding the Fundamental Role of π/π, σ/σ, and σ/π Dispersion Interactions in Shaping Carbon-Based Materials (Chem. Eur. J. 17/2014)

(2014) Mercedes Alonso et al.   CHEMISTRY-A EUROPEAN JOURNAL

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Discrete variable representation in electronic structure theory: Quadrature grids for least-squares tensor hypercontraction

(2013) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor decomposition in post-Hartree–Fock methods. II. CCD implementation

(2013) Udo Benedikt et al.   JOURNAL OF CHEMICAL PHYSICS

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

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Tensor representation techniques in post-Hartree–Fock methods: matrix product state tensor format

(2013) Udo Benedikt et al.   MOLECULAR PHYSICS

Low-rank spectral expansions of two electron excitations for the acceleration of quantum chemistry calculations

(2012) Christine A. Schwerdtfeger et al.   JOURNAL OF CHEMICAL PHYSICS

An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

(2012) R. Julian Azar et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

(2012) Edward G. Hohenstein 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

A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene

(2012) Tomasz Janowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A New Truncation Strategy for the Higher-Order Singular Value Decomposition

(2012) Nick Vannieuwenhoven et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Tensor factorizations of local second-order Møller–Plesset theory

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

σ/σ- and π/π-Interactions Are Equally Important: Multilayered Graphanes

(2011) Andrey A. Fokin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Higher order singular value decomposition in quantum chemistry

(2010) F. Bell et al.   MOLECULAR 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

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

(2008) Jan Řezáč et al.   COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS