Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09-Reference-Cited by-同舟云学术

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

Published:2013-03-01 Issue:15 Volume:34 Page:1341-1353
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Remya Karunakaran,Suresh Cherumuttathu H.

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23263/fullpdf

Reference92 articles.

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

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

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

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