General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

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

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

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

(2013) Evgeny Epifanovsky et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Proton Transfer in Nucleobases is Mediated by Water

(2013) Kirill Khistyaev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions

(2012) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor hypercontraction. II. Least-squares renormalization

(2012) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and π-Stacking on the Ionization Energy of Adenine in the AATT Tetramer

(2012) Ksenia B. Bravaya et al.   Journal of Physical Chemistry Letters

Q-Chem: an engine for innovation

(2012) Anna I. Krylov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Tensor decomposition in post-Hartree–Fock methods. I. Two-electron integrals and MP2

(2011) Udo Benedikt et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore

(2011) Dmitry Zuev et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor factorizations of local second-order Møller–Plesset theory

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

Coupled-cluster theory and its equation-of-motion extensions

(2011) Rodney J. Bartlett   Wiley Interdisciplinary Reviews-Computational Molecular Science

Excited state coupled cluster methods

(2011) Kristian Sneskov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the Cholesky decomposition for electron propagator methods: General aspects and application on C60

(2010) Victor P. Vysotskiy et al.   JOURNAL OF CHEMICAL PHYSICS

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

(2010) Arie Landau et al.   JOURNAL OF CHEMICAL PHYSICS

Higher order singular value decomposition in quantum chemistry

(2010) F. Bell et al.   MOLECULAR PHYSICS

The coupled-cluster revolution

(2010) Rodney J. Bartlett   MOLECULAR PHYSICS

Systematic truncation of the virtual space in multiconfigurational perturbation theory

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

(2009) Florian Weigend et al.   JOURNAL OF CHEMICAL PHYSICS

Ab InitioDensity Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

(2009) Jonas Boström et al.   Journal of Chemical Theory and Computation

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Gas Phase Absorption Studies of Photoactive Yellow Protein Chromophore Derivatives

(2009) Tomás Rocha-Rinza et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry