Transition state optimization based on approximate spin-projection (AP) method

Chemical Physics Letters

Volumn 483, Issue 1-3, 2009, Pages 168-171

  Saito, T ^a   Nishihara, S ^a   Kataoka, Y ^a   Nakanishi, Y ^a   Matsui, T ^a   Kitagawa, Y ^a   Kawakami, T ^a   Okumura, M ^a   Yamaguchi, K ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

SINGLET OXYGEN; SPIN CONTAMINATION; STATIONARY POINTS; TRANSITION STATE; TRANSITION STATE STRUCTURE; VIBRATIONAL FREQUENCIES;

ETHYLENE; OXYGEN; STRUCTURAL OPTIMIZATION;

SPIN DYNAMICS;

EID: 72049132324     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.10.055     Document Type: Article

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