Basis set superposition error

Results: 7



#Item
1Theoretical chemistry / Basis set superposition error / Energy minimization / Gaussian / Basis set / Chemistry / Quantum chemistry / Computational chemistry

CP-DRIVER MANUAL 4-Dec-00 Pedro Salvador Dept. of Chemistry, Oakland University, Rochester, Michigan, US

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Source URL: iqc.udg.es

Language: English - Date: 2003-12-15 11:37:37
2ISO 216 / Science / Quantum chemistry / Basis set superposition error / Basis set

JOURNAL OF CHEMICAL PHYSICS VOLUME 121, NUMBER[removed]NOVEMBER 2004

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Source URL: dugi-doc.udg.edu

Language: English - Date: 2013-05-13 07:38:26
3Quantum 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
4Theoretical 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
5Quantum 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
6Quantum chemistry / Møller–Plesset perturbation theory / Hartree–Fock method / Basis set superposition error / MP2 / MPEG-1 Audio Layer II / Molecular orbital / Gaussian / Perturbation theory / Chemistry / Computational chemistry / Theoretical chemistry

Theoretical Study of Hydrogen Bonds Between Acetylene and Selected Proton Donor Systems ´ . VIBO ´ K,2 G. J. HALA ´ SZ,3 S. SUHAI4

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Source URL: adatbank.transindex.ro

Language: English - Date: 2011-06-28 10:46:39
7Theoretical chemistry / Chemical bonding / Basis set superposition error / Intermolecular forces / Ab initio quantum chemistry methods / Crystal / Møller–Plesset perturbation theory / Water dimer / Hydrogen bond / Chemistry / Quantum chemistry / Computational chemistry

BSSE-Corrected Geometry and Harmonic and Anharmonic Vibrational Frequencies of Formamide–Water and Formamide–Formamide Dimers A. BENDE,1,2 S. SUHAI2 1

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Source URL: adatbank.transindex.ro

Language: English - Date: 2011-06-28 10:46:16
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