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electronic structure calculations in computational chemistry

CompChem DFT

Dispersion Correction (DFT-D) in Gaussian (g16)

9 March 2023

Density function theory (DFT) has been a popular method for electronic structure calculations in computational chemistry. B3LYP is frequently used as a DFT functional for organic molecules because DFT calculations are less computationally demanding. Standard DFT functional including B3LYP Read more…