performance of dft sergio aragon san francisco state university caltech pasi january 4 16 2004
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Performance of DFT Sergio Aragon San Francisco State University CalTech PASI January 4-16, 2004. H 2 Dissociation Curve. Performance: Ozone. Bond lengths & Bond Angles. Koch & Holthausen. Octahedral Cr Complex. Octahedral Metallic Carbonyls. Vibrational Frequencies. Thermochemistry.

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performance of dft sergio aragon san francisco state university caltech pasi january 4 16 2004

Performance of DFT Sergio AragonSan Francisco State UniversityCalTech PASI January 4-16, 2004

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.

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