Semiempirical double-hybrid density functional with improved description of long-range correlation

Journal of Physical Chemistry A

Volumn 112, Issue 12, 2008, Pages 2702-2712

  Benighaus, Tobias ^a   Distasio, Robert A ^a   Lochan, Jr Rohini C ^a   Chai, Jeng Da ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMERICAN CHEMICAL SOCIETY (ACS); ATOMIC-ORBITAL BASIS; ATOMIZATION ENERGIES; BARRIER HEIGHT (BH); DENSITY FUNCTIONALS; FUNCTIONALS; HARMONIC VIBRATIONAL FREQUENCIES; HIGH ACCURACY; HYBRID DENSITY FUNCTIONAL; INTERMOLECULAR INTERACTION ENERGIES; KOHN-SHAM (KS) ORBITALS; LOCAL CORRELATIONS; MANY BODY PERTURBATION THEORY (MBPT); METAL SYSTEMS; MOLECULAR GEOMETRIES; PARAMETRIZATION; REACTION ENERGIES; SATISFACTORY DEGREE; SCALING FACTORS; SECOND ORDERS; SEMI-EMPIRICAL; TRAINING SETS; TRANSITION (JEL CLASSIFICATIONS:E52 ,E41 ,E31); VAN DER WAALS (VDW) INTERACTIONS; WEAKLY BOUND SYSTEMS; WIDE-RANGE;

CORRELATION METHODS; ELECTRON ENERGY LEVELS; FLOW INTERACTIONS; METALS; ROCKETS; THERMOCHEMISTRY; TRANSITION METALS; VAN DER WAALS FORCES;

PERTURBATION TECHNIQUES;

EID: 47149091127     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710439w     Document Type: Article

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