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Quantum chemistry / Basis set superposition error / Møller–Plesset perturbation theory / Ab initio quantum chemistry methods / Basis set / Water dimer / Hartree–Fock method / PM3 / Perturbation theory / Chemistry / Computational chemistry / Theoretical chemistry


BSSE-Free Description of Intermolecular Force Constants in Hydrogen Fluoride and Water Dimers A. BENDE,1,* M. KNAPP-MOHAMMADY,2 S. SUHAI2 1
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Document Date: 2011-06-28 11:14:47


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City

Salvador / Kingston / Pittsburgh / Heidelberg / Cluj-Napoca / Ghoniem / Budapest / Frauenheim / New York / /

Company

CHAMP2 MP2 CHA-HF MP2 CHAMP2 HF / Hewlett-Packard / Wilson / Rice S. A. / CHA-HF HF / CHA-HF MP2 CHAMP2 HF / CHAHF HF / IBM Corporation / Gaussian Inc. / pVTZ (1) HF / John Wiley & Sons / Wiley Periodicals Inc. / /

Country

Germany / Romania / /

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Facility

University of Debrecen Department / National Institute / /

IndustryTerm

energy correction / zeroth-order energy / projection operator / energy corrections / conventional energy / conventional energy calculation / hydrogen-bonded systems / interaction energy / energy difference / appropriate second-order energy / molecular systems / zero-order energy / energy / calculations different systems / /

OperatingSystem

Linux / /

Organization

German Cancer Research Center / Materials Research Society / Hungary Molecular Biophysics Department / National Institute for Research and Development of Isotopic and Molecular Technologies / Ministry of Education Hungary / Foundation for Hungarian Education and Research / European Union / University of Debrecen Department of Theoretical Physics / /

Person

Fox / I. Mayer / Symposium Proceedings / Diaz / A. BENDE / /

Position

D. J. / Professor / /

ProgrammingLanguage

J / /

ProvinceOrState

A.B. / New Mexico / Pennsylvania / New York / /

PublishedMedium

International Journal of Quantum Chemistry / /

Technology

Linux / /

SocialTag