Difference in the potential energy surfaces from the fragment MO method and conventional Ab initio SCF-MO method. A case of a surface for ring rotation of (-)-epicatechin gallate using the STO-3G basis set

Bulletin of the Chemical Society of Japan

Volumn 80, Issue 10, 2007, Pages 1939-1941

  Tamura, Katsuhiro ^a,b   Watanabe, Toshio ^c,d   Ishimoto, Takayoshi ^c,d   Nagashima, Umpei ^a,c,d  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b Shizuoka Industrial Research Institute of Shizuoka Prefecture   (Japan)

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

^d JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS SETS; EPICATECHIN; FMO METHODS; FRAGMENTATION PATTERNS; GALLATE; GRID POINTS; LOWER ENERGIES; MO METHODS; MOLECULAR SYSTEMS;

POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

POTENTIAL ENERGY;

EID: 58149302597     PISSN: 00092673     EISSN: 13480634     Source Type: Journal    
DOI: 10.1246/bcsj.80.1939     Document Type: Article

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