4.6 Review

Wavefunction methods for noncovalent interactions

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

Kanchana S. Thanthiriwatte et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes

John C. Faver et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

Noncovalent interactions in biochemistry

Kevin E. Riley et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

Review Chemistry, Multidisciplinary

Density functional theory with London dispersion corrections

Stefan Grimme

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

Article Chemistry, Physical

Basis set consistent revision of the S22 test set of noncovalent interaction energies

Tait Takatani et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

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

Edward G. Hohenstein et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

An Error and Efficiency Analysis of Approximations to Moller-Plesset Perturbation Theory

Michael S. Marshall et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

Michal Pitonak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Accurately Characterizing the π-π Interaction Energies of Indole-Benzene Complexes

Yue Geng et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

Article Chemistry, Physical

Accurate correlated calculation of the intermolecular potential surface in the coronene dimer

Tomasz Janowski et al.

MOLECULAR PHYSICS (2010)

Article Chemistry, Physical

Utilizing high performance computing for chemistry: parallel computational chemistry

Wibe A. de Jong et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Improved interaction energy benchmarks for dimers of biological relevance

Rafal Podeszwa et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions

Michal Pitonak et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

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

Konrad Patkowski et al.

THEORETICAL CHEMISTRY ACCOUNTS (2010)

Article Chemistry, Physical

Charge-transfer in Symmetry-Adapted Perturbation Theory

Anthony J. Stone et al.

CHEMICAL PHYSICS LETTERS (2009)

Article Chemistry, Physical

Explicitly correlated combined coupled-cluster and perturbation methods

Toru Shiozaki et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

Joseph R. Lane et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Approaching the Hartree-Fock limit by perturbative methods

Jia Deng et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Chemistry, Physical

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

Laszlo Fusti Molnar et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Universal perturbative explicitly correlated basis set incompleteness correction

Martin Torheyden et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Potential Energy Curves for Cation-π Interactions: Off-Axis Configurations Are Also Attractive

Michael S. Marshall et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

Effects of Heteroatoms on Aromatic π-π Interactions: Benzene-Pyridine and Pyridine Dimer

Edward G. Hohenstein et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

Optimized auxiliary basis sets for explicitly correlated methods

Kazim E. Yousaf et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

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

Kirk A. Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Linear scaling multireference singles and doubles configuration interaction

Tsz S. Chwee et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

M. Pitonak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Chemistry, Physical

Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

Oliver Marchetti et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2

Stefan Grimme et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

High accuracy benchmark calculations on the benzene dimer potential energy surface

Tomasz Janowski et al.

CHEMICAL PHYSICS LETTERS (2007)

Article Chemistry, Physical

Spin-component scaling methods for weak and stacking interactions

J. Grant Hill et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Article Chemistry, Physical

Combining explicitly correlated R12 and Gaussian geminal electronic structure theories

Edward F. Valeev

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Third-order interactions in symmetry-adapted perturbation theory

Konrad Patkowski et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Review Chemistry, Physical

High-accuracy quantum mechanical studies of π-π interactions in benzene dimers

Mutasem Omar Sinnokrot et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Review Chemistry, Physical

R12 methods in explicitly correlated molecular electronic structure theory

Wim Klopper et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2006)

Article Chemistry, Physical

Density-fitting method in symmetry-adapted perturbation theory based on Kohn-Sham description of monomers

R Podeszwa et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)

Review Chemistry, Physical

Advances in methods and algorithms in a modern quantum chemistry program package

Yihan Shao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Optimized virtual orbitals for correlated calculations:: an alternative approach

P Neogrády et al.

MOLECULAR PHYSICS (2005)

Review Chemistry, Physical

Benchmark databases for nonbonded interactions and their use to test density functional theory

Y Zhao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Multidisciplinary

Frozen natural orbitals: Systematic basis set truncation for coupled-cluster theory

AG Taube et al.

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS (2005)

Article Chemistry, Physical

Ab initio studies of π•••π interactions:: The effects of quadruple excitations

BW Hopkins et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

Size extensive modification of local multireference configuration interaction

A Venkatnathan et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Improving on the resolution of the identity in linear R12 ab initio theories

EF Valeev

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Correlation energy extrapolation by intrinsic scaling. III. Compact wave functions

L Bytautas et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Potential energy surface discontinuities in local correlation methods

NJ Russ et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Initiation of explicitly correlated Slater-type geminal theory

S Ten-No

CHEMICAL PHYSICS LETTERS (2004)

Article Physics, Multidisciplinary

Dispersion energy from density-functional theory description of monomers

AJ Misquitta et al.

PHYSICAL REVIEW LETTERS (2003)

Article Chemistry, Physical

Second-order Moller-Plesset calculations with dual basis sets

K Wolinski et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Reduced scaling in electronic structure calculations using Cholesky decompositions

H Koch et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals

M Schutz et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)

Article Chemistry, Multidisciplinary

Estimates of the ab initio limit for π-π interactions:: The benzene dimer

MO Sinnokrot et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Article Chemistry, Physical

Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets

W Klopper et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Multidisciplinary

Origin of attraction and directionality of the x/x interaction:: Model chemistry calculations of benzene dimer interaction

S Tsuzuki et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Article Chemistry, Physical

A new, fast, semi-direct implementation of linear scaling local coupled cluster theory

M Schutz

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions

HL Williams et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Review Chemistry, Physical

A road map for the calculation of molecular binding energies

TH Dunning

JOURNAL OF PHYSICAL CHEMISTRY A (2000)

Article Chemistry, Physical

Evaluation of two-electron integrals for explicit r12 theories

EF Valeev et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Chemistry, Physical

Explicitly correlated R12 coupled cluster calculations for open shell systems

J Noga et al.

CHEMICAL PHYSICS LETTERS (2000)