Hartree–Fock method

Results: 109



#Item
71Computational chemistry / Theoretical chemistry / Density functional theory / Computational physics / Hybrid functional / Crystal / Time-dependent density functional theory / Hartree–Fock method / Electronic band structure / Chemistry / Physics / Quantum chemistry

rsta.royalsocietypublishing.org Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter

Add to Reading List

Source URL: attaccalite.altervista.org

Language: English - Date: 2014-02-25 16:00:56
72Atomic physics / Quantum chemistry / Computational chemistry / Quantum mechanics / Ab initio quantum chemistry methods / Electron configuration / Aufbau principle / Hartree–Fock method / Atomic orbital / Chemistry / Physics / Theoretical chemistry

LOWDIN’S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER’S VIEW OF AB INITIO QUANTUM CHEMISTRY

Add to Reading List

Source URL: www.chem.ucla.edu

Language: English - Date: 2003-10-27 15:48:09
73Quantum chemistry / Theoretical chemistry / Atomic physics / Philosophy of chemistry / Chemist / Quantum mechanics / Electron configuration / Atomic orbital / Hartree–Fock method / Chemistry / Science / Physics

Philosophy of Chemistry—A New Interdisciplinary Field? Eric R. Scerri Department of Chemistry, Purdue University, West Lafayette, IN 47907; [removed] What could possibly be the connection between chemistry and

Add to Reading List

Source URL: www.chem.ucla.edu

Language: English - Date: 2003-10-25 13:57:36
74Chemical bonding / Theoretical chemistry / Computational chemistry / Atomic physics / Molecular orbital / Atomic orbital / Electron configuration / Hartree–Fock method / Chemical bond / Chemistry / Physics / Quantum chemistry

Have Orbitals Really Been Observed? Eric R. Scerri Department of Chemistry and Biochemistry, UCLA, Los Angeles, CA 90095; [removed] The purpose of this article is to comment on the pedagogical ramifications of

Add to Reading List

Source URL: www.chem.ucla.edu

Language: English - Date: 2000-09-25 18:35:54
75Quantum 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

Add to Reading List

Source URL: adatbank.transindex.ro

Language: English - Date: 2011-06-28 11:14:47
76Theoretical 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

Add to Reading List

Source URL: adatbank.transindex.ro

Language: English - Date: 2011-06-28 11:15:27
77Quantum 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

Add to Reading List

Source URL: adatbank.transindex.ro

Language: English - Date: 2011-06-28 10:47:05
78Quantum 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

Add to Reading List

Source URL: adatbank.transindex.ro

Language: English - Date: 2011-06-28 10:46:39
79Theoretical chemistry / Computational chemistry / Atomic physics / Quantum mechanics / Hartree–Fock method / Hydrogen-like atom / Electron / Energy level / Introduction to quantum mechanics / Physics / Chemistry / Quantum chemistry

Lectures on Atomic Physics Walter R. Johnson Department of Physics, University of Notre Dame Notre Dame, Indiana 46556, U.S.A. January 4, 2006

Add to Reading List

Source URL: www3.nd.edu

Language: English - Date: 2006-01-04 18:25:10
80Quantum chemistry / Theoretical chemistry / Atomic physics / Hartree–Fock method / Valence electron / Dirac / Electron / Helium atom / Chemistry / Physics / Computational chemistry

Physics 607 Atomic Physics Instructor: Office:

Add to Reading List

Source URL: www3.nd.edu

Language: English - Date: 2001-08-28 14:02:42
UPDATE