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RI-J approximations

In Fig. 3 the MO schemes and the structural parameters of 3e and 21c are compared using B-P86/SVP density functional theory and RI-J approximations [39]. In general the phosphido ligand complexes of types A and B... [Pg.17]

Rappoport D, Furche F (2005) Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules. J Chem Phys 122(064105) 1-8... [Pg.189]


See other pages where RI-J approximations is mentioned: [Pg.93]    [Pg.117]   
See also in sourсe #XX -- [ Pg.17 ]




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RI approximation

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