Generalization of the projection space improves the SAC-SD (symmetry-adapted cluster-singles and doubles) method in bond-breaking systems

Chemistry Letters

Volumn 34, Issue 10, 2005, Pages 1356-1357

  Hasegawa, Jun Ya ^a   Nakatsuji, Hiroshi ^b  

^a KYOTO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 29344472905     PISSN: 03667022     EISSN: None     Source Type: Journal    
DOI: 10.1246/cl.2005.1356     Document Type: Article

References (8)

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3. M. J. Frisch et al., "Gaussian 03," Gaussian Inc., Pittsburgh PA (2003).
4. MR-SAC (H. Nakatsuji, J. Chem. Phys., 83, 713 (1985))
5. and MEG (H. Nakatsuji, J. Chem. Phys., 95, 4296 (1991)) methods treat the electron correlation in the quasi-degenerate electronic structure.
6. F. W. Bobrowicz and W. A. Goddard, III, in "Methods or Electronic Structure Theory," ed. by H. F. Schaefer, III, Plenum Press, New York (1977), Vol. 3, p 79.
7. I. I. Ukrainskii, Theor. Math. Phys., 32, 816 (1978).
8. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972).