Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals

On asymptotic behavior of density functional theory

(2013) Wojciech Cencek et al.   JOURNAL OF CHEMICAL PHYSICS

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

(2013) Ka Un Lao 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

Asymptotic correction schemes for semilocal exchange-correlation functionals

(2013) Chi-Ruei Pan et al.   PHYSICAL REVIEW A

Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions

(2012) Rafał Podeszwa et al.   Journal of Chemical Theory and Computation

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

(2012) Joanna C. Flick et al.   Journal of Chemical Theory and Computation

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

(2012) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

(2012) Michael E. Foster et al.   Journal of Chemical Theory and Computation

Application of Symmetry-Adapted Perturbation Theory to Small Ionic Systems

(2012) Piotr Matczak   JOURNAL OF PHYSICAL CHEMISTRY A

Breakdown of the Single-Exchange Approximation in Third-Order Symmetry-Adapted Perturbation Theory

(2012) Ka Un Lao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion

(2012) Ka Un Lao et al.   Journal of Physical Chemistry Letters

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory

(2012) John M. Herbert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Q-Chem: an engine for innovation

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

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion

(2011) Leif D. Jacobson et al.   JOURNAL OF CHEMICAL PHYSICS

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions

(2011) Andreas Hesselmann   JOURNAL OF PHYSICAL CHEMISTRY A

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Wavefunction methods for noncovalent interactions

(2011) Edward G. Hohenstein et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

(2010) Tamar Stein et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory

(2010) Konrad Patkowski et al.   THEORETICAL CHEMISTRY ACCOUNTS

How to tell when a model Kohn–Sham potential is not a functional derivative

(2009) Alex P. Gaiduk et al.   JOURNAL OF CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation

(2009) Tatiana Korona   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

Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

(2009) Rafał Podeszwa et al.   Journal of Physical Chemistry Letters

Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the1ππ* Excitonic Bright States

(2009) Adrian W. Lange et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dispersionless Density Functional Theory

(2009) Katarzyna Pernal et al.   PHYSICAL REVIEW LETTERS

Ultra-high accuracy calculations for hydrogen molecule and helium dimer

(2008) Wojciech Cencek et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Complete basis set extrapolations of dispersion, exchange, and coupled-clusters contributions to the interaction energy: a helium dimer study

(2008) Małgorzata Jeziorska et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants

(2008) Tatiana Korona   JOURNAL OF CHEMICAL PHYSICS

Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory

(2008) Tatiana Korona et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized gradient approximation model exchange holes for range-separated hybrids

(2008) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory

(2008) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory

(2008) Adrian W. Lange et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants

(2008) Tatiana Korona   PHYSICAL CHEMISTRY CHEMICAL PHYSICS