A combined quantum mechanics and molecular dynamics study of small Jahn–Teller distorted hydrocarbons: Another difficult test for density-functional theory-Reference-Cited by-同舟云学术

A combined quantum mechanics and molecular dynamics study of small Jahn–Teller distorted hydrocarbons: Another difficult test for density-functional theory

Published:1999-06-22 Issue:24 Volume:110 Page:12059-12069
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Wetmore Stacey D.,Boyd Russell J.,Eriksson Leif A.,Laaksonen Aatto

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.479141

Reference46 articles.

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4. An examination of a density functional/molecular mechanical coupled potential

5. Recent Developments in Configuration Interaction and Density Functional Theory Calculations of Radical Hyperfine Structure.

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