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MPWIPW functional

Overall, the accuracy reached by the hybrid functionals tested is quite pleasing, in particular if we keep in mind the favorable scaling of computational demands and the obviously much lower basis set requirements. The binding energy of the water molecule computed with the B3LYP and the mPWIPW functional miss the lower experimental error bar by only 0.1 kcal/mol and approach quite closely the best available conventional wave function based data. [Pg.242]

Adamo, C., Barone, V., 1998b, Exchange Functionals With Improved Long-Range Behavior and Adiabatic Connection Methods Without Adjustable Parameters The mPW and mPWIPW Models , J. Chem. Phys., 108, 664. [Pg.278]

Adamo C, Barone V (1998) Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters The mPW and mPWIPW models, J. Chem. Phys, 108 664-675... [Pg.192]


See other pages where MPWIPW functional is mentioned: [Pg.219]    [Pg.242]    [Pg.219]    [Pg.242]    [Pg.102]    [Pg.107]    [Pg.210]    [Pg.107]    [Pg.90]    [Pg.175]   
See also in sourсe #XX -- [ Pg.591 ]

See also in sourсe #XX -- [ Pg.571 ]




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