Approximate Methods in Quantum Chemistry

By Prof Sabyashachi Mishra   |   IIT Kharagpur
Learners enrolled: 869
This course will introduce students to various approximate techniques in quantum chemistry. In particular, a thorough mathematical and physical foundation will be laid for variational principle, perturbation theory, and self-consistent field method. The strengths and weaknesses of the techniques will be discussed and each technique will be illustrated by examples from chemical bonding and molecular spectroscopy. Several applications of these methods will be discussed in the assignments

CMSc (Chemistry) students and Chemistry PhD students interested in theoretical and computational chemistry research.
PREREQUISITES : Introductory Quantum Chemistry
Course Status : Completed
Course Type : Core
Duration : 8 weeks
Category :
  • Chemistry
Credit Points : 2
Level : Postgraduate
Start Date : 24 Jan 2022
End Date : 18 Mar 2022
Enrollment Ends : 07 Feb 2022
Exam Date : 27 Mar 2022 IST

Note: This exam date is subjected to change based on seat availability. You can check final exam date on your hall ticket.

Page Visits

Course layout

Week 1 : Review of quantum mechanics
Week 2 :Variational principle
Week 3 :Chemical bonding
Week 4 : Perturbation theory
Week 5 :Many electron systems
Week 6 :Self-consistent field method
Week 7 :Hartree-Fock-Roothan method
Week 8 :Time-dependent perturbation theory

Books and references

  • Quantum Chemistry by I. N. Levine;
  • Molecular Quantum Mechanics by P. W. Atkins and R. S. Friedman;
  • Modern Quantum Chemistry by A. Szabo and N. Ostlund

Instructor bio

Prof Sabyashachi Mishra

IIT Kharagpur
I am currently working as an Associate Professor in the Department of Chemistry, IIT Kharagpur. I obtained my BSc (Chemistry Honours) from Ravenshaw college, MSc (Chemistry) from University of Hyderabad, and PhD (Theoretical Chemistry) from Technical University of Munich. I have worked in University of Basel and Zurich as a Post-doctoral researcher. I have 8 years of experience in teaching quantum-chemistry and physical-chemistry based courses in IIT Kharagpur. My research interests include application of quantum chemistry in molecular physics, molecular spectroscopy, and biochemical processes.

Course certificate

The course is free to enroll and learn from. But if you want a certificate, you have to register and write the proctored exam conducted by us in person at any of the designated exam centres.
The exam is optional for a fee of Rs 1000/- (Rupees one thousand only).
Date and Time of Exams: 27 March 2022 Morning session 9am to 12 noon; Afternoon Session 2pm to 5pm.
Registration url: Announcements will be made when the registration form is open for registrations.
The online registration form has to be filled and the certification exam fee needs to be paid. More details will be made available when the exam registration form is published. If there are any changes, it will be mentioned then.
Please check the form for more details on the cities where the exams will be held, the conditions you agree to when you fill the form etc.


Average assignment score = 25% of average of best 6 assignments out of the total 8 assignments given in the course.
Exam score = 75% of the proctored certification exam score out of 100

Final score = Average assignment score + Exam score

YOU WILL BE ELIGIBLE FOR A CERTIFICATE ONLY IF AVERAGE ASSIGNMENT SCORE >=10/25 AND EXAM SCORE >= 30/75. If one of the 2 criteria is not met, you will not get the certificate even if the Final score >= 40/100.

Certificate will have your name, photograph and the score in the final exam with the breakup.It will have the logos of NPTEL and IIT Kharagpur .It will be e-verifiable at nptel.ac.in/noc.

Only the e-certificate will be made available. Hard copies will not be dispatched.

Once again, thanks for your interest in our online courses and certification. Happy learning.

- NPTEL team

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