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DFT Calculations

Investigate electronic structure, molecular orbitals, reactivity descriptors, and optimized geometries.

Deliverables & Outputs

  • Optimized molecular geometries
  • HOMO-LUMO and energy gap analysis
  • Molecular electrostatic potential visuals
  • Descriptor table and interpretation
  • Method and basis set summary

Tools & Software Used: Gaussian, GaussView, ORCA, Multiwfn

Frequently Asked Questions

Can you work from SMILES only?
Yes, if the structure is unambiguous. We can convert and prepare the molecule before calculation.
Can you match a published protocol?
Yes. Share the reference method so the setup can be aligned where possible.