Choosing the right DFT software depends on several factors:
System Size: For large systems, software like CP2K or Quantum ESPRESSO may be more suitable due to their scalability. Accuracy: If high accuracy is required, VASP is often the go-to choice. Specific Features: Some software packages offer specific features that might be critical for your research, such as solvation models in Gaussian. User Interface: For ease of use, ORCA is favored due to its intuitive interface.
