Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO, and active site of urease

International Journal of Quantum Chemistry

Volumn 107, Issue 15, 2007, Pages 3094-3102

  Kitagawa, Yasutaka ^a   Saito, Toru ^a   Ito, Masahide ^a   Nakanishi, Yasuyuki ^a   Shoji, Mitsuo ^a   Koizumi, Kenichi ^a   Yamanaka, Shusuke ^a   Kawakami, Takashi ^a   Okumura, Mitsutaka ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Approximate projection (AP); Broken symmetry (BS); Geometry optimization; Spin contamination; Urease

Indexed keywords

AMMONIA; APPROXIMATION THEORY; NICKEL COMPOUNDS; OPTIMIZATION;

APPROXIMATE PROJECTION (AP); BROKEN SYMMETRY (BS); GEOMETRY OPTIMIZATION;

COMPUTATIONAL GEOMETRY;

EID: 35448965256     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21456     Document Type: Conference Paper

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