The role of the exchange in the embedding electrostatic potential for the fragment molecular orbital method

Journal of Chemical Physics

Volumn 131, Issue 17, 2009, Pages

  Fedorov, Dmitri G ^a   Kitaura, Kazuo ^a,b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; ELECTRON SPECTRUM; ELECTROSTATIC POTENTIALS; FOCK MATRIX; FRAGMENT MOLECULAR ORBITAL METHODS; HARTREE-FOCK LEVELS; NUMERICAL TESTS; VIRIAL THEOREMS;

ELECTROSTATICS; ERROR ANALYSIS; MOLECULAR MODELING; PHENOLS;

MOLECULAR ORBITALS;

ARTICLE; QUANTUM THEORY; STATIC ELECTRICITY;

QUANTUM THEORY; STATIC ELECTRICITY;

EID: 70449345892     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3250349     Document Type: Article

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