Performance of DFT

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Published on October 31, 2007

Author: Janelle

Source: authorstream.com

Performance of DFT Sergio Aragon San Francisco State University CalTech PASI January 4-16, 2004 :  Performance of DFT Sergio Aragon San Francisco State University CalTech PASI January 4-16, 2004 H2 Dissociation Curve:  H2 Dissociation Curve Performance: Ozone:  Performance: Ozone Slide4:  Koch & Holthausen Bond lengths & Bond Angles Octahedral Cr Complex:  Octahedral Cr Complex Octahedral Metallic Carbonyls:  Octahedral Metallic Carbonyls Vibrational Frequencies:  Vibrational Frequencies Thermochemistry:  Thermochemistry Ionization Energies:  Ionization Energies HF under-estimates ionization energies: more correlation in the neutral than in the ion. Electron Affinities:  Electron Affinities Affinities are very problematic for HF//anything methods. Extra electron adds correlation and is very diffuse. DFT does reasonably well. Excitation Energies: Ethylene:  Excitation Energies: Ethylene Poor asymptotic behavior of ordinary functionals yields a deteriorating picture as the excitation energy increases. Asymptotically corrected functionals such as PBE perform as well as the very expensive CAS methods. Dipole Moments:  Dipole Moments HF predicts the wrong sign of the dipole moment for CO! DFT performs very well. Polarizabilities:  Polarizabilities Polarizabilities are inversely proportional to orbital energy differences. DFT, with poor asymptotics, has high values of the HOMO energy and overestimates the polarizability. Hydrogen bonding: Water Dimer:  Hydrogen bonding: Water Dimer The fabulous numbers for the BLYP functional have been shown to be due to fortuitous error cancellation. Hybrid functionals do not overperform the HF//MP2 level. Further Study:  Further Study Koch, W. and Holthausen, M.C., “A Chemist’s Guide to Density Functional Theory”, Wiley-VCH: New York, 2000. Further comparisons are available on: IR intensities NMR chemical shifts and spin-spin couplings Hyperpolarizabilities ESR tensors & Hyperfine couplings Weakly bound systems & clusters. Atoms in Molecules:  Atoms in Molecules

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