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Double bond dissociation using models

Figure 4. Double bond dissociation of the water molecule using the perfect pairing (PP), imperfect pairing (IP) and restricted pairing (GVB-RCC) local correlation models, compared to full configuration interaction (FCI) and Hartree-Fock theory in a minimal (STO-3G) basis. Figure 4. Double bond dissociation of the water molecule using the perfect pairing (PP), imperfect pairing (IP) and restricted pairing (GVB-RCC) local correlation models, compared to full configuration interaction (FCI) and Hartree-Fock theory in a minimal (STO-3G) basis.
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See also in sourсe #XX -- [ Pg.102 ]



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