Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals

Journal of Chemical Physics

Volumn 126, Issue 16, 2007, Pages

  Ohtsuka, Yuhki ^a,d   Piecuch, Piotr ^a,b   Gour, Jeffrey R ^b   Ehara, Masahiro ^c   Nakatsuji, Hiroshi ^a,c  

^a KYOTO UNIVERSITY   (Japan)

^b MICHIGAN STATE UNIVERSITY   (United States)

^c KYOTO UNIVERSITY   (Japan)

^d INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EQUATIONS OF MOTION; EXCITED STATES; MOLECULAR INTERACTIONS; MOLECULAR STRUCTURE; POTENTIAL ENERGY; SURFACE CHEMISTRY;

EQUATION OF MOTION COUPLED CLUSTERS (EOMCC); POTENTIAL ENERGY SURFACE; SYMMETRY ADAPTED CLUSTER CONFIGURATION INTERACTION (SACCI) METHODS;

FREE RADICALS;

EID: 34247584617     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2723121     Document Type: Article

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