Method

[Samra Mahmood]

To predict the properties of a molecule, I would use Density Functional Theory (DFT) due to its balance of accuracy and computational efficiency. DFT allows for the calculation of electronic structure and properties of molecules, making it suitable for large systems while effectively incorporating electron correlation effects. Additionally, methods like wave function-based approaches could also be considered for high-accuracy requirements, but they tend to be more computationally intensive​

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