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Volumn 117, Issue 3, 2002, Pages 1242-1255

A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2)

(4) Dupuis, M a,b Aida, M c Kawashima, Y b Hirao, K b

a PACIFIC NORTHWEST NATIONAL LABORATORY (United States)

b UNIVERSITY OF TOKYO (Japan)

c HIROSHIMA UNIVERSITY (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

FORMALDEHYDE; GROUND STATE; HAMILTONIANS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; QUANTUM THEORY;

MULTICONFIGURATION QUANTUM-CHEMICAL WAVE FUNCTIONS;

ELECTRONIC STRUCTURE;

EID: 0037100933 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1483858 Document Type: Article

Times cited : (42)

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