Møller–Plesset perturbation theory

Results: 13



#Item
1Algebra / Mathematics / Linear algebra / Spectral theory / Functional analysis / Matrix theory / Spectrum / Eigenfunction / Eigenvalues and eigenvectors / Spectral theory of ordinary differential equations / Decomposition of spectrum

Does Møller–Plesset perturbation theory converge? A look at two–electron systems Mark S. Herman∗ George A. Hagedorn∗ Department of Mathematics and Center for Statistical Mechanics, Mathematical Physics, and Theo

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Source URL: www.math.vt.edu

Language: English - Date: 2008-03-28 19:55:52
2Quantum chemistry / Atomic physics / Computational physics / Fragment molecular orbital / GAMESS / Coupled cluster / Multi-configurational self-consistent field / Electronic correlation / Møller–Plesset perturbation theory / Chemistry / Computational chemistry / Theoretical chemistry

Input DescriptionDecember 2014) ********************************* *

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Source URL: www.msg.ameslab.gov

Language: English - Date: 2015-01-22 16:25:52
3Density functional theory / Crystal / Ab initio quantum chemistry methods / Møller–Plesset perturbation theory / Design for testing / Hybrid functional / Dalton / Chemistry / Theoretical chemistry / Computational chemistry

Dalton Transactions View Article Online PAPER

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Source URL: www.claudiocazorla.com

Language: English - Date: 2013-03-06 12:48:07
4Hartree–Fock method / Knut Fægri / Ab initio quantum chemistry methods / Dirac / Møller–Plesset perturbation theory / Chemistry / Theoretical chemistry / Computational chemistry

PUBLICATIONSB. Birknes and K. Fægri, jr. "Empirical Correlation of CNDO/2 and Extended Huckel Ionization Energies for the Azines." Acta. Chem. Scand. A29, , 1975.

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Source URL: www.uio.no

Language: English
5Møller–Plesset perturbation theory / Ab initio quantum chemistry methods / Quantum chemistry composite methods / Computational chemistry / Theoretical chemistry / Basis set

JOURNAL OF CHEMICAL PHYSICS VOLUME 118, NUMBER 2 8 JANUARY 2003

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Source URL: dugi-doc.udg.edu

Language: English - Date: 2013-05-13 07:36:35
6Ab initio quantum chemistry methods / Ab initio / Hartree–Fock method / Force field / Møller–Plesset perturbation theory / Ozone / Molecular dynamics / Crystal / Chemistry / Computational chemistry / Theoretical chemistry

Halogenated Hydrocarbons and Halomethanediols: A Study of the Atmospheric Implications of Proposed Replacements for Chlorofluorocarbons (CFCs) Mónica Martínez-Avilés

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Source URL: gcep.host.ualr.edu

Language: English - Date: 2007-08-01 17:38:51
7Quantum 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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Source URL: adatbank.transindex.ro

Language: English - Date: 2011-06-28 11:14:47
8Theoretical chemistry / Basis set superposition error / Møller–Plesset perturbation theory / Hartree–Fock method / Interaction energy / Basis set / MPEG-1 Audio Layer II / Quantum chemistry composite methods / Chemistry / Computational chemistry / Quantum chemistry

BSSE-Free Description of the Formamide Dimers A. BENDE,1 Á. VIBÓK,1 G. J. HALÁSZ,2 S. SUHAI3 1 University of Debrecen, Department of Theoretical Physics, H-4010 Debrecen, Hungary

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Source URL: adatbank.transindex.ro

Language: English - Date: 2011-06-28 11:15:27
9Quantum chemistry / Density functional theory / Computational chemistry / Hybrid functional / Ab initio quantum chemistry methods / Crystal / Stacking / Gaussian / Møller–Plesset perturbation theory / Chemistry / Chemical bonding / Supramolecular chemistry

Electronic Supplementary Material

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Source URL: adatbank.transindex.ro

Language: English - Date: 2011-07-05 07:38:33
10Quantum chemistry / Atomic physics / Hartree–Fock method / Møller–Plesset perturbation theory / Ab initio quantum chemistry methods / Basis set superposition error / Gaussian / Water dimer / Electronic correlation / Chemistry / Computational chemistry / Theoretical chemistry

Ab Initio Study of the Ammonia–Ammonia Dimer: BSSE-Free Structures and Intermolecular Harmonic Vibrational Frequencies ´ . VIBO ´ K,1 G. J. HALA

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Source URL: adatbank.transindex.ro

Language: English - Date: 2011-06-28 10:47:05
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