Computational Chemistry & Electronic Structure Expert

$70–100/hrrate as listed

Design graduate-level quantum chemistry problems — built around PySCF workflows like DFT, TDDFT, CASSCF, and post-HF methods — that test whether frontier AI models can do research-level computational work. Each problem is written in Python with an oracle and validator, then tested against current models and tuned until it lands at the intended difficulty.

Summary, eligibility guidance and screening preparation are prepared by Sidequest from the platform's posting. Check the source listing before applying.

The work

You write original computational chemistry problems for a benchmark measuring whether AI systems can operate real scientific software competently. Some tasks are fully specified: given a molecule, basis, and method, compute an exact quantity, where the difficulty lies in executing a correct multi-step workflow. Others are interactive and harder — the model must plan a sequence of calculations to uncover something not directly visible, deciding what to compute, how to read ambiguous intermediate output, and how to eliminate possibilities efficiently.

Day to day, that means writing PySCF setups in Python, implementing oracle functions and solution validators, running your problem against state-of-the-art models, and revising when they solve it too easily or fail for uninteresting reasons. Good problems here turn on judgment: choosing between single-reference and multireference treatments, spotting spin contamination or a collapsed SCF, recognizing a spurious charge-transfer excitation from a functional's asymptotic behavior, reading orbital and natural-occupation diagnostics correctly. Complexity alone is not difficulty — a task that only demands more CPU time is a weak task.

What the screen looks for

Mercor's process is AI-led and probes for verifiable specifics. Expect follow-ups on methods you claim: which post-HF or active-space methods you have actually run, how you selected active orbitals, what went wrong and how you diagnosed it. Publications, open-source contributions, or production research code are the accepted evidence for hands-on proficiency. There is also a coding assessment — Python fluency is load-bearing, not decorative, since you will author validators that must be robust to alternate-but-correct answers and to numerical tolerance.

Logistics

Fully remote and asynchronous; you set your own hours around the review loop.
15–20 hours per week minimum; work is done in Linux/terminal remote compute sandboxes.
Observed pay band for this listing is $70–100/hr, typically varying with credentials and demonstrated tool depth. Rates are as observed on the platform, not guaranteed.
MS or PhD preferred; equivalent research experience considered. Experience with quantum chemistry packages beyond PySCF may also qualify.

What they look for

Graduate-level training in computational chemistry, quantum chemistry, or physical chemistry (MS/PhD or equivalent research experience)
Hands-on PySCF experience across Hartree-Fock, DFT, TDDFT, CASSCF, and post-HF methods
Strong Python for writing problem setups, oracle functions, and solution validators
Practical diagnostic skill: SCF convergence, spin contamination, active-space selection, method-artifact interpretation
Comfort in Linux/terminal environments and remote compute sandboxes
Evaluation, benchmark, or exam/problem-set design experience (nice to have)

Before you apply

Would you pass this screen?

Drawn from what this listing actually requires. Answered in your browser — nothing is sent to us, and we do not store your answers.

Do you hold a Master's degree or PhD in a STEM field, or do you have equivalent hands-on research experience in computational chemistry or electronic structure (e.g., 3+ years of post-undergraduate research work)?
Graduate degree or equivalent research experience · required
Have you written and run your own code using PySCF, Psi4, GAMESS, ORCA, or similar quantum chemistry packages for actual research problems, as evidenced by publications, open-source contributions, or professional work?
Hands-on PySCF or equivalent software proficiency · required
Can you write, test, and maintain production Python code (e.g., you have professional Python experience, or you've contributed to open-source scientific Python projects)?
Strong Python coding skills · required
Are you comfortable working in a Linux command-line environment and using remote compute systems via terminal/SSH?
Linux and terminal comfort · preferred
Can you commit at least 15–20 hours per week to this project over the engagement period?
15–20 hours per week availability · required
Are you aware that this role includes a coding assessment as part of the evaluation, and are you willing to complete it?
Coding assessment clearance · required

0 of 6 answered

Included with this listing

Interview prep — 11 questions

Matched to what this platform's screening actually measures. Answer each out loud in 60–90 seconds: claim → concrete example → implication.

What it tests: Whether they've actually written code to run real quantum chemistry simulations, not just read papers; whether they understand trade-offs between methods (accuracy, cost, failure modes).
A strong answer: A specific research problem (excited-state geometry optimization, orbital analysis, method validation) where they ran calculations, chose a method deliberately (not by default), and explain why that choice was necessary—e.g., 'DFT failed for this multireference system, so I validated with CASSCF.'
Where people lose it: Vague answers ('I used PySCF in grad school') without concrete examples, or describing what the tool does rather than what *they* did with it. Saying they chose a method without explaining why is a red flag.