What are the Limitations of 6-31G in Nanotechnology?
While the 6-31G basis set is a good starting point, it has its limitations. It may not be sufficiently accurate for systems requiring high precision, such as quantum dots or biomolecular nanostructures. In such cases, more advanced basis sets like 6-311G or cc-pVTZ are preferred, albeit at the cost of increased computational resources.
