Objective of the Course

Theories about chemical structure and reactivity existed long before the knowledge of atoms or electrons. After the advent of quantum mechanics, it was widely believed that chemical theory would eventually be reduced to quantum mechanics of electrons and nuclei. Interestingly, even after a century, we do not see that happening. With the current technological advances allow probing on larger systems with reasonable accuracy, the chemists not only are interested in direct observables like total energies, geometry, and other properties but demand explanations behind the computed trends in terms of abstract chemical concepts that lack mathematically rigorous definitions.

The equations of quantum mechanics typically have the perspective of dealing with molecules as the interactions between a collection of fundamental particles, and thus do not directly translate into the chemical narrative of atoms bound through bonds and weak interactions. Particularly, the electronic structure arrived from quantum theory does not directly translate into chemical bonding and associated electronic effects of chemistry. Indeed, the main focus of this course is to provide an essential background required understanding the electronic structure by approximate computational models and also offering practical knowledge on how to compute and analyze physicochemical processes such as elucidation of course of a chemical reaction by studying the structure and stability using standard software tools. Further to this, the objective of this course is also to show how chemical modeling using computers can be efficiently used to render concrete quantum mechanical data into abstract chemical knowledge. We attempt to show how to mine the computed data to retrieve chemical information that transcends into the world of chemical bonding constructs which contains various conceptual elements, typically considered to be subjective and not based on direct observables.


Dr. D. L. V. K. Prasad

Department of Chemistry
Indian Institute of Technology Kanpur
Phone: +91-512-259-7295
Email: dprasad@iitk.ac.in
Homepage: https://www.iitk.ac.in/new/d-l-v-k-prasad

Course Content


Gamut of computational chemistry and its applications, unfolding the Schrödinger equation, interpretation of the wavefunction and observables, exact and approximate solutions that form the very field of theoretical and computational chemistry.

Semi-empirical methods

LCAO-MO and FMO theories, Hückel and extended Hückel models – examples and calculating matrix elements for “simple real molecules”, orbital interactions in chemistry, discussion on Pople and Dewar methods. The theory sessions are accompanied by practical sessions, hands on computational exercises of calculating and understanding the electronic structure and bonding.

First-principles methods

Hartree-Fock self-consistent method (HF-SCF) – formulation and its detailed derivation, electron correlation, orientation on Post-HF models – MP2 and beyond such as the MCSCF, CI, CCSD, density as an alternate view – Kohn–Sham Density Functional Theory (DFT). Basis sets. Detailed discussion with good examples citing the importance of electron correlation, basis sets to understand and predict the structure, bonding and reactivity of molecules and course of a chemical reaction, hands on computational exercises will complement the theory sessions.

Hands-on computations

Model chemistries using Gaussian software and its utility programs, basics of running quantum chemical calculations – Windows and Linux-HPC environment, preparing the input files and extracting useful knowledge from mountains of computational data from the output files, SCF convergence, geometry optimizations, frequency, IRC, scan calculations, Raman and IR frequency calculations and analysis, UV-Visible spectra, various charge population analysis, chemical bonding, and picturing the molecular orbitals, ONIOM, and solvation models.


Dr. M. M. Balakrishna Rajan

Department of Chemistry
Pondicherry University

Dr. P. D. Pancharatna

Department of Chemistry
Pondicherry University

Mr. Charitra Gour

SCUBE, Scientific Software
Solutions (P) Ltd., New Delhi

Dr. Sourab Sinha

SCUBE, Scientific Software
Solutions (P) Ltd., New Delhi

Dr. D. L. V. K. Prasad

Department of Chemistry
IIT Kanpur

Registration Fees

a Faculty from University / Academic Institutions under QIP program

There is no course fee for faculties from AICTE approved Engineering Colleges. Participants will be paid to and fro train fare (AC 3-Tier) via the shortest route (strictly upon production of the ticket) as well as free boarding and lodging in the guest house/hostels at IIT Kanpur. The Participants are required to get their applications duly recommended by the Head of the Institution/Department. The selected candidates will be required to send a refundable caution deposit of Rs. 1000 to ensure their commitment for participation in the course. This amount will be refunded only to those candidates who attend the course. However only 30 candidates under QIP can avail this on the first-cum-first-serve basis. Rest of the candidates can attend the course by paying the registration fees as described below.

*Faculties from Polytechnic Colleges are not allowed under QIP Category

**Candidates require to send a scanned copy of Recommendation Letter duly signed by your HOD to cdte@iitk.ac.in. In the letter it should be clearly mentioned that your instiute is AICTE approved and you are a faculty in any department.

b NON-QIP Candidates

Teachers not selected for QIP funding may choose to finance themselves to attend the course. Registration fees of Rs. 10000 + 18% GST (= Rs. 11800) will be payable.

Students (preferably PhD scholars) in Universities / AICTE recognized Colleges/ Academic Institutions can also attend this course. A registration fees of Rs. 5000 + 18% GST (= Rs. 5900) will be payable.

Non-QIP participants will also have to bear their expenses on accommodation and food. Accommodation can be arranged in students’ hostels or guesthouse on payment basis.

c Participants from Industry/ R&D Labs

Private and public sector companies and other R & D organizations are welcome to depute their executives, managers, researchers and engineers to participate in course. The sponsoring organizations are required to pay a course fee of Rs. 15000 + 18% GST (= Rs. 17700). The participants will have to make their own arrangements for travel. Boarding and lodging can be arranged on payment basis in the guest house at IIT Kanpur based upon prior request and availability.

In all cases, the scanned registration form duly recommended should be sent first by email. The list of selected candidates will be displayed on the web-page.


Registrations are Closed due to Over Subscribed

Registration Procedure

1. Fill in the google form and obtain approval to participate.

2. After registration pay fees through SBI Collect and send receipt of payment to cdte@iitk.ac.in .

The payments should be made through SBI Collect. Here are the details to be filled:

Course Code 2019/086
Course Title Computational Chemistry and its Applications
Course Duration 5-9 March, 2020
Participants Category
Course Fees + 18% GST
*IITK Faculty & Students have to pay only course fees
IITK Students
NON IITK Students
IITK Faculty
NON IITK Faculty
Industry Participant

For information on how to pay by SBI Collect, please Click Here

Last date of registration is 5 Feb 2020

Last date of receipt of payment is 15 Feb 2020