School of Scientific Computing & Informatics · Computational physics & chemistry
Computational Chemistry: Quantum Chemistry & DFT
Quantum chemistry predicts molecular structure, energies and properties from first principles. This course teaches how to choose a method and basis set, run calculations with open-source software, and interpret the results critically.
Course overview
Computational Chemistry introduces the theory a practitioner needs (Hartree–Fock, density functional theory, basis sets and solvation models) and the practical workflow: geometry optimisation, frequency analysis, conformer searching and property calculation.
You run calculations with Psi4, PySCF and the fast semi-empirical xtb method, benchmark functionals against reference data, and apply them to problems from drug design and materials, such as conformer energies and partial charges for force fields.
Learning outcomes
By the end of the course you will be able to:
- Explain HF and DFT and the role of basis sets and functionals
- Optimise geometries and confirm minima with frequency analysis
- Search conformers and compute their relative energies
- Model solvent effects with implicit solvation
- Benchmark methods and report calculations reproducibly
Skills you will practise
Eligibility and prerequisites
Who can apply
- Students and graduates in any science, engineering, pharmacy, medicine, agriculture, geography or computing programme (B.Sc., B.Tech., B.E., BCA, M.Sc., M.Tech., MCA, PhD)
- Researchers, faculty and working professionals in research, healthcare, biotech, pharma or IT who want to apply computing to science
- Final-year students may apply before their results are declared
Prerequisites
- Undergraduate physical chemistry
- Linux command line and Python basics
Best suited to
- Chemistry, pharmacy and materials postgraduates
- Drug-design researchers who parameterise ligands
- Physicists moving into molecular modelling
Module-wise syllabus
6 modules. Each pairs instructor-led sessions with a hands-on lab on public data.
Topics
- The Schrödinger equation and approximations
- Hartree–Fock
- Density functional theory
Topics
- Basis-set families and convergence
- Functional choice and dispersion
- Benchmark databases
Topics
- Geometry optimisation
- Vibrational frequencies and thermochemistry
- Transition-state basics
Topics
- Semi-empirical xtb and CREST
- Implicit solvent models
- Boltzmann weighting
Topics
- Partial charges and electrostatic potentials
- Torsion scans for force fields
- Reporting standards
Topics
- Question
- Method choice
- Report
Practical sessions and projects
Capstone project
A justified quantum-chemistry study
Choose, benchmark and apply quantum-chemical methods to a real chemical question, and report the calculations so they can be reproduced.
Assessed on the correctness of the analysis, the quality of the code and the reasoning in the write-up. A pass is required for the certificate.
- Theory for practitioners
Run HF and DFT single points on small molecules and compare energies and timings.
- Basis sets and functionals
Benchmark functionals and basis sets against reference reaction energies.
- Structures and frequencies
Optimise a drug-like molecule and confirm the minimum with a frequency calculation.
- Conformers and solvation
Search conformers of a flexible ligand and rank them in water and in vacuum.
- Properties for modelling
Compute charges and a torsion profile to support ligand parameterisation.
- Project: a computational study
Answer a chemical question with justified methods and a reproducible report.
Software, tools and datasets
Software and tools
All software is free and open source or free for academic use. Recommended computer: 8 GB RAM, 30 GB free disk, Linux, macOS or Windows with WSL2.
Datasets
- GMTKN55 benchmark subsets: Method benchmarking.Published benchmark data
- Drug-like ligands: Conformers and properties.PubChem
Core reading
- Jensen F. Introduction to Computational Chemistry, 3rd edition. Wiley, 2017.
- Smith DGA et al. (2020). Psi4 1.4: open-source software for high-throughput quantum chemistry. Journal of Chemical Physics 152:184108.
Duration, format and fees
- Next cohort
- Dates are sent with your admission offer
- Timetable
- Three evening or weekend sessions a week (IST), plus a lab clinic; intensive and weekend-only schedules on request
- Payment
- Secure online payment link with your admission offer (UPI, cards, net banking). Instalments on request for fees above ₹15,000.
- Refunds
- See the refund and cancellation policy.
Instructor
The instructor for each cohort is named in your admission offer and on this page when the cohort is announced. Vedicgen instructors are selected for hands-on research or industry experience in the subject they teach, and every course is reviewed by a second subject expert.
Questions about who teaches a cohort? [email protected]
Certificate
Learners who complete the course and pass its capstone receive a Vedicgen certificate of completion for Computational Chemistry: Quantum Chemistry & DFT, issued by Vivofold, stating the guided hours and skills assessed. Each certificate has a unique ID and QR code that anyone can check.
Apply for Computational Chemistry: Quantum Chemistry & DFT
Apply
Send the form below. It takes about five minutes.
Review
An adviser confirms your fit and format within two working days.
Offer
You receive dates, timetable and a secure payment link.
Onboard
Set-up guide, pre-reading and joining links.
Frequently asked questions
In the live cohort, modules are taught in instructor-led sessions with a weekly lab clinic where you work on real public data with help at hand; every session is recorded. The self-paced format uses the same lessons, labs and datasets with mentor review of your capstone. Both formats end with an assessed project reviewed for the code and the science.
A laptop with at least 8 GB of RAM and about 30 GB of free disk space, running Linux, macOS, or Windows with WSL2. Heavier calculations run on the course server. Installation instructions are sent before the first session, and lab clinics help with any set-up problems.
Yes. Learners who complete the course and pass its assessment receive a Vedicgen certificate of completion, issued by Vivofold. Every certificate carries a unique ID and a QR code that anyone, including an employer or admissions office, can check on the certificate verification page.
Apply with the form on this page. Live and in-person cohorts run through the year; the dates, timetable and joining details of the next cohort are sent with your admission offer and listed on this page once announced. Self-paced enrolment opens as soon as your application is accepted.
Yes. No course runs longer than four weeks, and the length is customisable: choose the standard schedule, an intensive one- to two-week schedule, weekends only, or a custom timetable. Pick your preference on the application form; colleges and teams can book their own dates.
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