Quantum Chemistry Computational Research

My current project centers on the computational side of quantum chemistry, and I need an expert who can dive straight into the calculations and help me push the research forward. I already have a set of target molecules and an outline of the electronic properties I want to probe; what’s missing is the rigorous, reproducible workflow that will take those ideas to solid, publishable data.

You will be running ab-initio and DFT calculations (Gaussian, ORCA, or a comparable package), optimising geometries, and extracting key observables such as reaction energies, charge distributions, and spectroscopic signatures. Clear, well-commented input files, convergence checks, and concise result summaries are essential so I can slot them directly into my manuscript draft.

Deliverables
• Validated input decks for each molecule or reaction pathway
• Output files and parsed results in CSV/Excel format
• A short methods report (1–2 pages) explaining basis sets, functional choices, and convergence criteria
• Brief discussion of any anomalies or interesting trends that appear in the data

I will supply initial structures and a checklist of target properties as soon as we start. If you are comfortable handling excited-state calculations or have experience automating workflows with Python notebooks, please mention it—those skills will be a bonus. Turnaround on the first batch of molecules is two weeks, with the possibility of follow-up work if everything goes smoothly.