Search Colleges, Exams, Schools & more
Interested in this College?
Get updates on Eligibility, Admission, Placements Fees Structure
CompareGet updates on Eligibility, Admission, Placements Fees Structure
Quick Facts
| Medium Of Instructions | Mode Of Learning | Mode Of Delivery |
|---|---|---|
| English | Self Study | Video and Text Based |
Important dates
Course Commencement Date
Start Date : 20 Jan, 2025
End Date : 11 Apr, 2025
Enrollment Date
End Date : 27 Jan, 2025
Certificate Exam Date
Start Date : 26 Apr, 2025
Other
End Date : 14 Feb, 2025
Courses and Certificate Fees
| Fees Informations | Certificate Availability | Certificate Providing Authority |
|---|---|---|
| INR 1000 | yes | IIT Bombay |
The Syllabus
- Why computational chemistry?
- Recapitulation of the basics of quantum mechanics and introduction to ORCA program package
- Installing ORCA and running your first calculations
- Hartree-Fock Approximation and Basis Set
- Open-Shell Systems and Spin
- Installing Avogadro, Visualization of orbital and population
- Electron Correlation, MP2 and Coupled Cluster
- Lower scaling approximation
- Localized orbital based method
- Geometry Optimization
- Finding transition states
- Conformational search and surface scan
- Density Functional Theory
- Various DFT functional and converging difficult calculations
- Conceptual DFT and Reactivity
- Semi-empirical methods
- Environmental Effect, implicit and explicit solvation
- Relativistic effect and spin-orbit coupling
- Basis set incompleteness error and counterpoise correction
- Vibrational spectroscopy, IR, and Raman spectra
- Visualization of vibrational modes
- Excited State and UV-Vis Spectroscopy
- Visualizing excited state, difference density, and natural transition orbital
- X-ray spectroscopy
- Electronic Circular Dichroism Spectroscopy
- NMR spectroscopy
- Predicting EPR
- Molecular Mechanism
- Molecular Dynamics Simulation
- Multiscale-Simulation QM/MM
- Multi-reference method CASSCF:
- Choosing an appropriate active space
- Perturbational and CI correction
- Energy decomposition analysis
- Beyond Born-Oppenheimer approximations
- Understanding the pitfalls of the calculations
Instructors
Articles
13 Dec'24, 12:28 PM
13 Dec'24, 09:28 AM
13 Dec'24, 07:03 AM
12 Dec'24, 06:22 AM
12 Dec'24, 06:09 AM
12 Dec'24, 03:45 AM
11 Dec'24, 12:23 PM
11 Dec'24, 11:44 AM
11 Dec'24, 10:51 AM
10 Dec'24, 12:28 PM
6 Dec'24, 04:30 AM
4 Dec'24, 03:15 AM
29 Nov'24, 06:03 AM
19 Nov'24, 10:59 AM
2 Nov'24, 06:52 AM
11 Oct'24, 06:01 AM
13 Mar'24, 06:24 AM
29 Feb'24, 06:05 AM
27 Feb'24, 10:32 AM
13 Feb'24, 06:25 AM
13 Dec'24, 12:28 PM
13 Dec'24, 09:28 AM
13 Dec'24, 07:03 AM
12 Dec'24, 06:22 AM
12 Dec'24, 06:09 AM
12 Dec'24, 03:45 AM
11 Dec'24, 12:23 PM
11 Dec'24, 11:44 AM
11 Dec'24, 10:51 AM
10 Dec'24, 12:28 PM
Back to top