DFT Calculation

DFT Calculation is a very useful skill to determinate deferent parameters into a molecule:

Molecular structures

Bond lengths are accurate to within 1-2%

Vibrational frequencies

Within 5-10% accuracy

Atomization energies

LDA<GCA<hybrid

Desired accuracy for hybrid functionals

Ionization and affinity energies

Average error around 0.2 eV for hybrid functionals

But, we have to take into account the limitations of DFT :

The Band gap is a problem, and an overbidding (LSDA calculations usually give too large cohesive energies or too high bulk moduli.

Video

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