(Q44928524)

English

Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using Gaussian09.

scientific article

In more languages

Statements

scholarly article

1 reference

Europe PubMed Central

7 December 2017

Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using Gaussian09. (English)

1 reference

Europe PubMed Central

7 December 2017

computational benchmark

1 reference

based on heuristic

inferred from title

Cherumuttathu H Suresh

2

1 reference

Europe PubMed Central

7 December 2017

author name string

Karunakaran Remya

1

1 reference

Europe PubMed Central

7 December 2017

publication date

1 March 2013

1 reference

Europe PubMed Central

7 December 2017

Journal of Computational Chemistry

1 reference

Europe PubMed Central

7 December 2017

34

1 reference

Europe PubMed Central

7 December 2017

15

1 reference

Europe PubMed Central

7 December 2017

1341-1353

1 reference

Europe PubMed Central

7 December 2017

Toward self-organization and complex matter

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Performance of Becke's half-and-half functional for non-covalent interactions: energetics, geometries and electron densities.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

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.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Calculations on noncovalent interactions and databases of benchmark interaction energies

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Inhomogeneous Electron Gas

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Self-Consistent Equations Including Exchange and Correlation Effects

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Density-functional exchange-energy approximation with correct asymptotic behavior

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Generalized Gradient Approximation Made Simple

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Exchange holes in inhomogeneous systems: A coordinate-space model

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Can short-range hybrids describe long-range-dependent properties?

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Self-interaction correction to density-functional approximations for many-electron systems

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Density-functional thermochemistry. III. The role of exact exchange

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

A new mixing of Hartree–Fock and local density‐functional theories

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Development of density functionals for thermochemical kinetics

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

A long-range-corrected time-dependent density functional theory.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Systematic optimization of long-range corrected hybrid density functionals

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Density Functionals with Broad Applicability in Chemistry

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

New generalized gradient approximation functionals

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

A new parametrization of exchange–correlation generalized gradient approximation functionals

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

New exchange-correlation density functionals: The role of the kinetic-energy density

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

A Parameter-Free Density Functional That Works for Noncovalent Interactions

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23263

21 January 2018

Identifiers

10.1002/JCC.23263

1 reference

Europe PubMed Central

7 December 2017

DBLP publication ID

journals/jcc/RemyaS13

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

Europe PubMed Central

7 December 2017

Sitelinks

Wikipedia(0 entries)

Wikibooks(0 entries)

Wikinews(0 entries)

Wikiquote(0 entries)

Wikisource(0 entries)

Wikiversity(0 entries)

Wikivoyage(0 entries)

Wiktionary(0 entries)

Multilingual sites(0 entries)

Retrieved from "https://www.wikidata.org/w/index.php?title=Q44928524&oldid=2157662904"