Browse categories
Explore
Fiverr Pro
English
$
USD
I will perform dft geometry optimization and frequency analysis using orca
Bioinformatics and Computational Chemistry, Vaccine Design, MD Simulation, DFT
I help students and researchers get clean, defensible results from vaccine design, molecular dynamics simulation, DFT calculations, and protein structure prediction — without the trial-and-error of ru...
About this Gig
I perform DFT calculations using ORCA geometry optimization and vibrational frequency analysis with results explained clearly, not just handed over as raw output files.
What you'll receive:
- Geometry optimization to a converged minimum
- Frequency analysis confirming a true minimum (no imaginary frequencies)
- HOMO-LUMO gap and dipole moment
- Thermochemical properties (zero-point energy, enthalpy, Gibbs free energy)
- Written interpretation of what the results mean for your molecule
Ideal for chemistry, materials science, or biotech students who need a properly run DFT calculation for a course project, thesis, or paper.
Domain:
Other
Expertise:
Other
Technology:
Other
Models & methods:
Other
My Portfolio
FAQ
Q: What molecule sizes can you handle?
A: Best suited for small to medium-sized molecules.
Q: What software do you use?
A: ORCA, a widely-used quantum chemistry program.
Q: Will I get the raw output files?
A: Yes — you'll receive the ORCA output files plus a written report interpreting the results.
