Frontiers in electronic structure theory

Cholesky decomposition within local multireference singles and doubles configuration interaction

(2010) Tsz S. Chwee et al.   JOURNAL OF CHEMICAL PHYSICS

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations

(2010) Álvaro Vázquez-Mayagoitia et al.   Journal of Chemical Theory and Computation

Energetics of naphthynes — Performance of reduced multi-reference coupled-cluster methods for diradicals

(2009) Xiangzhu Li et al.   CANADIAN JOURNAL OF CHEMISTRY

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

(2009) Kazim E. Yousaf et al.   CHEMICAL PHYSICS LETTERS

Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory

(2009) Masato Kobayashi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Explicitly correlated combined coupled-cluster and perturbation methods

(2009) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Approaching the Hartree–Fock limit by perturbative methods

(2009) Jia Deng et al.   JOURNAL OF CHEMICAL PHYSICS

Universal perturbative explicitly correlated basis set incompleteness correction

(2009) Martin Torheyden et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky-decomposed densities in Laplace-based second-order Møller–Plesset perturbation theory

(2009) Jan Zienau 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

Analytic gradients for the state-specific multireference coupled cluster singles and doubles model

(2009) Eric Prochnow et al.   JOURNAL OF CHEMICAL PHYSICS

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

(2009) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems

(2009) A. M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

Local correlation calculations using standard and renormalized coupled-cluster approaches

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

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

The perfect quadruples model for electron correlation in a valence active space

(2009) John A. Parkhill et al.   JOURNAL OF CHEMICAL PHYSICS

Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets

(2009) Ryan P. Steele et al.   Journal of Chemical Theory and Computation

Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60and 2H2@C60

(2009) Tatiana Korona et al.   Journal of Chemical Theory and Computation

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Damping functions in the effective fragment potential method

(2009) Lyudmila V. Slipchenko† et al.   MOLECULAR PHYSICS

A companion perturbation theory for state-specific multireference coupled cluster methods

(2009) Francesco A. Evangelista et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

(2009) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A wavelet-based adaptive method for determining eigenstates of electronic systems

(2009) Szilvia Nagy et al.   THEORETICAL CHEMISTRY ACCOUNTS

Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems

(2008) Francesco A. Evangelista et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Linear scaling multireference singles and doubles configuration interaction

(2008) Tsz S. Chwee et al.   JOURNAL OF CHEMICAL PHYSICS

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Double-Hybrid Functionals for Thermochemical Kinetics

(2007) Alex Tarnopolsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A