I have tried finding sources (publications, websites, blogs) that outline the logic of accepting the resultant structure of optimisation. I understand using a Hessian to determine if the structure is a local minimum. I am more interested in understanding what steps I should take to make sure that my functional and basis set are accurately determining the bond lengths and angles. I would need to know for benchmark testing so I can choose a functional and basis set that balances accuracy and cost.

Are there any resources that explain this type of process in-depth?


I found these answers on this forum from LordStryker and Martin that both give pretty thorough explanations for how to validate structures and choose a good functional for a project

Dipole moment of cis-2-butene

DFT Functional Selection Criteria

  • $\begingroup$ Do you have questions that go beyond the ones you have already found? If so, please be more specific. Currently it's hard to add to that, $\endgroup$ May 4 at 18:28


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