Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)

Journal of Chemical Physics

Volumn 129, Issue 18, 2008, Pages

  Song, Jong Won ^b   Watson, Mark A ^b   Nakata, Ayako ^b   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BLOWOUT PREVENTERS; ERRORS; EXCITATION ENERGY; FORECASTING; FUNCTIONS; MOLECULAR ORBITALS; MOLECULAR PHYSICS; PROBABILITY DENSITY FUNCTION; TRELLIS CODES;

ACCURATE PREDICTIONS; ATOMIZATION ENERGIES; BOP METHODS; CORE REGIONS; CORRELATION FUNCTIONAL; CORRELATION FUNCTIONALS; DFT METHODS; ENERGY CALCULATIONS; FUNCTIONALS; GAUSSIAN; GAUSSIAN FUNCTIONS; GENERALIZED GRADIENT APPROXIMATIONS; HF EXCHANGES; HIGH ACCURACIES; HIGHEST OCCUPIED MOLECULAR ORBITALS; HYBRID EXCHANGES; INTERACTION ERRORS; NUMBER OF ELECTRONS; ORBITAL ENERGIES; REACTION BARRIER HEIGHTS; REOPTIMIZATION; REPARAMETRIZATION; RMS ERRORS; TEST SETS; TOTAL ENERGIES; TWO PARAMETERS;

DENSITY FUNCTIONAL THEORY;

EID: 56349111449     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3010372     Document Type: Article

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