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Journal of Molecular Structure: THEOCHEM

Volumn 451, Issue 1-2, 1998, Pages 109-119

Development of a restricted open shell Kohn-Sham program and its application to a model heme complex

(5) Okazaki, Isao a Sato, Fumitoshi a Yoshihiro, Tamotsu a Ueno, Tetsuya a Kashiwagi, Hiroshi a

a KYUSHU INSTITUTE OF TECHNOLOGY (Japan)

Author keywords

Bis(imidazole)porphinato iron; Density functional theory; Object oriented language C++; Restricted open shell Kohn Sham (ROKS); Spin density

Indexed keywords

EID: 0038722363 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(98)00164-X Document Type: Article

Times cited : (21)

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