An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems.

An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems. Research Abstract Details 

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An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems. Abstract Text:

Xin Xu,Qingsong Zhang,Richard P Muller,William A Goddard,

We derive here the form for the exact exchange energy density for a density that decays with Gaussian-type behavior at long range. This functional is intermediate between the B88 and the PW91 exchange functionals. Using this modified functional to match the form expected for Gaussian densities, we propose the X3LYP extended functional. We find that X3LYP significantly outperforms Becke three parameter Lee-Yang-Parr (B3LYP) for describing van der Waals and hydrogen bond interactions, while performing slightly better than B3LYP for predicting heats of formation, ionization potentials, electron affinities, proton affinities, and total atomic energies as validated with the extended G2 set of atoms and molecules. Thus X3LYP greatly enlarges the field of applications for density functional theory. In particular the success of X3LYP in describing the water dimer (with R(e) and D(e) within the error bars of the most accurate determinations) makes it an excellent candidate for predicting accurate ligand-protein and ligand-DNA interactions.

An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems. Publishing Authors By Initials

X Xu,Q Zhang,RP Muller,WA Goddard,

For similar natural sciences: physics: thermodynamics research abstracts see: natural sciences: physics: thermodynamics research

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An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: The Journal of chemical physics

VOLUME: 122

Page Numbers: 14105

Journal Abbreviation:

ISSN: 0021-9606

DAY: 1

MONTH: Jan

YEAR: 2005

An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems. Information

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LANGUAGE: eng

NlmUniqueID: 375360

An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems. Keywords Mesh Terms:

KEYWORDS: Thermodynamics

MESH TERMS: chemistry

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Substance Name: DNA

Registry Number: 9007-49-2

Grant and Affiliation Information for An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems.

AFFILIATION: State Key Laboratory for Physical Chemistry of Solid Surfaces; Center for Theoretical Chemistry, Department of Chemistry, Xiamen University, Xiamen 361005, China. xinxu@xmu.edu.cn

Country: United States

AGENCY: United States NICHD

GRANT: HD 36385-02

ACRONYM: HD

MEDLINETA: J Chem Phys

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