Theoretical Computational Chemistry Jobs (NOW HIRING)

About the job Remote | Quantum Chemistry & Electronic Structure Specialist - $60-$90/hour
We are sharing a specialised part-time consulting opportunity for computational chemistry professionals with deep expertise in quantum chemistry, electronic structure methods, scientific computing, and research-grade simulation workflows.
This role supports the development of advanced AI benchmarks for research-level scientific problem solving. Selected experts will design original computational chemistry problems that require AI systems to use specialised scientific software, perform electronic structure calculations, interpret results, diagnose methodological limitations, and reason through complex multi-step workflows.
Key Responsibilities
Quantum Chemistry & Electronic Structure

• Develop challenging computational problems involving quantum chemistry and electronic structure analysis
• Create tasks using Hartree-Fock, DFT, TDDFT, CASSCF, post-HF, and related computational methods
• Design scenarios requiring careful selection of appropriate electronic structure methods
• Evaluate orbital behaviour, electronic states, energies, and wavefunction characteristics
• Develop problems involving difficult or non-trivial electronic structures

Excited-State & Orbital Analysis

• Create computational tasks involving excited states and electronic transitions
• Develop scenarios requiring interpretation of orbital populations, configurations, and diagnostics
• Evaluate whether computational results are physically and chemically meaningful
• Design problems involving competing electronic configurations or methodological ambiguity
• Identify artefacts arising from approximations, convergence behaviour, or method limitations

PySCF & Scientific Computing

• Develop problem setups using PySCF or comparable quantum chemistry software
• Write Python code supporting calculations, validation logic, and benchmark workflows
• Create reproducible simulation environments for electronic structure calculations
• Diagnose numerical, convergence, and implementation issues in computational workflows
• Apply hands-on knowledge of scientific software limitations and edge cases

Scientific Problem & Benchmark Design

• Design original graduate-level problems based on realistic computational chemistry workflows
• Create tasks requiring multi-step scientific reasoning rather than straightforward calculation
• Develop both fully specified simulation problems and information-recovery challenges
• Construct problems where systems must determine which calculations or analyses to perform
• Ensure tasks reward method selection, interpretation, and scientific judgement

Simulation Validation & Difficulty Calibration

• Test problem designs against advanced AI systems
• Evaluate whether tasks reach the intended level of technical and reasoning difficulty
• Refine problems based on observed model performance
• Develop oracle functions, solution validators, and reference calculations
• Confirm that each problem is technically rigorous, reproducible, and sufficiently well defined

Computational Research Workflows

• Design scenarios reflecting authentic research-level computational chemistry practice
• Evaluate trade-offs between computational cost, numerical stability, and methodological accuracy
• Analyse cases where multiple computational approaches appear plausible
• Identify hidden assumptions or methodological limitations affecting conclusions
• Produce reference solutions demonstrating expert-level scientific reasoning

Ideal Profile

• Graduate-level expertise in Computational Chemistry, Quantum Chemistry, Chemical Physics, Theoretical Chemistry, or a closely related STEM discipline
• MS, PhD, or equivalent substantial research experience
• Strong hands-on experience with electronic structure calculations and quantum chemistry software
• Proven proficiency with PySCF or comparable scientific computing platforms
• Experience using Hartree-Fock, DFT, TDDFT, CASSCF, post-HF, or related methods in research or professional work
• Strong Python programming skills
• Deep understanding of method selection, electronic structure diagnostics, excited-state analysis, and computational artefacts
• Ability to interpret difficult or ambiguous computational results
• Comfortable working in Linux, terminal environments, and remote compute sandboxes
• Experience demonstrated through research publications, open-source contributions, or professional computational work
• Familiarity with benchmark design, scientific education, examination development, or problem-set creation is advantageous
• Experience with computational reproducibility or containerised environments is highly valued

Engagement Details

• Part-time independent contractor engagement
• Fully remote
• Minimum availability of approximately 15-20 hours per week
• Flexible scheduling based on project requirements
• Compensation: $60-$90/hour
• Projects may be extended, shortened, or concluded based on project needs and performance
• Work must be completed without using confidential or proprietary information belonging to any employer, client, institution, laboratory, or other third party
• H1-B and STEM OPT support is unavailable for this engagement

About the Platform
This opportunity is available through 24-MAG LLC. We connect experienced professionals with remote consulting opportunities across technical, evaluation, and project-based workstreams.
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