Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: Exact formula and its approximate treatment

Journal of Chemical Physics

Volumn 134, Issue 3, 2011, Pages

  Kobayashi, Masato ^a,b   Kunisada, Tomotaka ^a   Akama, Tomoko ^a   Sakura, Daisuke ^a   Nakai, Hiromi ^a,b,c  

^a WASEDA UNIVERSITY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL GRADIENTS; APPROXIMATE TREATMENT; BUFFER REGION; COUPLING TERMS; DENSITY MATRIX; DIRECT DIFFERENTIATION; DIVIDE AND CONQUER; ENERGY GRADIENTS; EXACT FORMULAS; PERTURBED EQUATIONS; SELF-CONSISTENT FIELD;

CURRENT VOLTAGE CHARACTERISTICS;

EID: 79551637999     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3524337     Document Type: Article

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