HF or DFT

[Rajat]

for predicting the properties of this molecule, DFT would be a better option as post hartee-fock methods are computationally expensive and getting correlation for this much complicated and large molecule will be computationally very heavy. so even if DFT does not gives exact solution, it can give approximate observable being much lesser computationally heavy than post HF methods for this scale of molecule.

[Author]

Posts