Course on Computational Chemistry & its Applications at IIT Kanpur [Mar 5-9]: Register by Feb 5: Expired


IIT Kanpur is conducting a QIP- Short term course on Computational Chemistry & its Applications from MArch 5 to 9, 2020. 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 the 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.

Course Content
  1. Introduction: 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.
  2. Semi-Empirical Methods: Hückel and extended Hückel models – examples and calculating matrix elements for “simple real molecules”, orbital interactions in chemistry, discussion on Pople and Dewar methods.
  3. 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.
  4. 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.
Registration Fees
  • 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.
  • 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.
  1. To register online for the course, click here.
  2. The last date to register is February 5, 2020.

Phone Number: 0512-259-7795
Email ID:

For further details, click here.

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