Density functionals. 2. Electron distribution. 3. Chemical reaction, Conditions and laws of. I. Title. [Pg.598]

Density Functionals in Quantum Chemistry and Solid-State Physics Introduction and Summary... [Pg.3]

To motivate the form of orbital-based g-density functional theory, it is useful to start with the familiar case of 1-density functional theory, where the orbital representation is well established [55]. [Pg.470]

In conventional 1-density functional theory, the approaches based on Eqs. (82), (83), and (87) all give identical results [61, 62]. [Pg.473]

Density functionals. 2. Mathematical physics. 3. Quantum chemistry. I. Steckel, Jan. [Pg.245]

Results from local density models and BP, BLYP and EDF 1 density functional models are, broadly speaking, comparable to those from 6-3IG models, consistent with similarity in mean absolute errors. As with bond length comparisons, BLYP models stand out as inferior to the other non-local models. Both B3LYP/6-31G and MP2/6-31G models provide superior results, and either would appear to be a suitable choice where improved quality is required. [Pg.118]

Density-Functional Theory. Transition metals pose a problem for classical quantum chemical methods like self-consistent field (SCF), perturbation theory, configuration interaction (Cl), and variations on these methods, because of the very large electron correlation. SCF underestimates binding substantially, and post-SCF methods are so expensive for transition metals that one can do a calculation only on models with few atoms. DFT on the other hand is relatively cheap it is about as expensive as SCF. Moreover, with the development of the generalized-gradient approximations it is also reasonably accurate. A large majority of quantum chemical... [Pg.147]

Density Functional Theory, Vol. 337 of NATO ASI Series B, edited by E.K.U. Gross and R.M. Dreizler (Plenum Press, New York, 1995). [Pg.47]

Lehneet, N., Solomon, E. 1., Density-functional investigation on the mechanism of H-atom abstraction by lipoxygenase, J. Biol. Inorg. Chem. [Pg.1203]

Density functional calculations with black-box programs will become... [Pg.211]

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