# Computational Quantum Chemistry

- Institution: IIT Bombay
- Department: Chemical Engineering
- Teacher: Prof. Achintya Kumar Dutta
- Level: Undergraduate
- Language: English
- Subjects: Chemistry, Engineering
- Source: [NPTEL](https://nptel.ac.in/courses/103101568)
- Licence: [CC BY-NC-SA](https://nptel.ac.in/faq) (Non-commercial use only.)
- Syllabus: [at the source](https://nptel.ac.in/courses/103101568)
- Who can watch: Tweens profiles and older (sources give no ratings; placed by Invisible Network from the source's own words)

## Lectures

1. [Week 1: Lecture 1: Why Computational Chemistry](https://invisiblenetwork.ai/learn/nptel/103101568/094ea44600c5) (Video)
2. [Week 1: Lecture 2: Revisiting Quantum Mechanics -I](https://invisiblenetwork.ai/learn/nptel/103101568/61097b89d543) (Video)
3. [Week 1: Lecture 3: Revisiting Quantum Mechanics -II](https://invisiblenetwork.ai/learn/nptel/103101568/ad86e0bc2ad3) (Video)
4. [Week 1: Lecture 4: Introduction to ORCA, Quantum Chemistry Package](https://invisiblenetwork.ai/learn/nptel/103101568/08b54a334112) (Video)
5. [Week 2: Lecture 5: The Hartree-Fock Approximation](https://invisiblenetwork.ai/learn/nptel/103101568/d7531cceeb3f) (Video)
6. [Week 2: Lecture 6: Introduction to GUI- I](https://invisiblenetwork.ai/learn/nptel/103101568/7b2ea6c293ad) (Video)
7. [Week 2: Lecture 7: Introduction to GUI- II](https://invisiblenetwork.ai/learn/nptel/103101568/b8896566de50) (Video)
8. [Week 2: Lecture 8: Introduction to GUI- III](https://invisiblenetwork.ai/learn/nptel/103101568/7de2c7b206aa) (Video)
9. [Week 2: Lecture 9: Open-Shell Systems- I](https://invisiblenetwork.ai/learn/nptel/103101568/3842a26950c4) (Video)
10. [Week 2: Lecture 10: Open-Shell Systems- II](https://invisiblenetwork.ai/learn/nptel/103101568/bfa803903a20) (Video)
11. [Week 2: Lecture 11: Open-Shell Systems- III](https://invisiblenetwork.ai/learn/nptel/103101568/d8d28e35be03) (Video)
12. [Week 3: Lecture 12: Solving Homework Problems of HF](https://invisiblenetwork.ai/learn/nptel/103101568/c8fe598ad65c) (Video)
13. [Week 3: Lecture 13: Solving Homework Problems of Open-Shell](https://invisiblenetwork.ai/learn/nptel/103101568/3fb432c68cb5) (Video)
14. [Week 3: Lecture 14: Introduction to Basis set - I](https://invisiblenetwork.ai/learn/nptel/103101568/9bb17ad05603) (Video)
15. [Week 3: Lecture 15: Introduction to Basis set - II](https://invisiblenetwork.ai/learn/nptel/103101568/4c18adca6f46) (Video)
16. [Week 3: Lecture 16: Introduction to Basis set - III](https://invisiblenetwork.ai/learn/nptel/103101568/6ed496a3c0f6) (Video)
17. [Week 3: Lecture 17: Basis Set Superposition Error and Counterpoise Correction](https://invisiblenetwork.ai/learn/nptel/103101568/3e4c023279bc) (Video)
18. [Week 4: Lecture 18: Introduction to Electron Correlation](https://invisiblenetwork.ai/learn/nptel/103101568/6d3191b80d4a) (Video)
19. [Week 4: Lecture 19: Møller Plesset Perturbation Theory](https://invisiblenetwork.ai/learn/nptel/103101568/824ea98ca4a9) (Video)
20. [Week 4: Lecture 20: Configuration Interaction](https://invisiblenetwork.ai/learn/nptel/103101568/5dd28494ad2f) (Video)
21. [Week 4: Lecture 21: Coupled Cluster Theory](https://invisiblenetwork.ai/learn/nptel/103101568/8f0559d30774) (Video)
22. [Week 5: Lecture 22: Solving Homework Problems of MP2](https://invisiblenetwork.ai/learn/nptel/103101568/30c0854383a3) (Video)
23. [Week 5: Lecture 23: Solving Homework Problems of Coupled Cluster](https://invisiblenetwork.ai/learn/nptel/103101568/9b409454be4e) (Video)
24. [Week 5: Lecture 24: Lower Scaling Approximation-I (Density Fitting and Chain of Sphere)](https://invisiblenetwork.ai/learn/nptel/103101568/5c5c8ec9100c) (Video)
25. [Week 5: Lecture 25: Lower Scaling Approximation-II (Local Orbital and Natural Orbital)](https://invisiblenetwork.ai/learn/nptel/103101568/6652cd90fd82) (Video)
26. [Week 5: Lecture 26: Complete Basis Set Extrapolation](https://invisiblenetwork.ai/learn/nptel/103101568/8378600a2d4e) (Video)
27. [Week 6: Lecture 27: Exact Density Functional Theory-I](https://invisiblenetwork.ai/learn/nptel/103101568/244b961ed7bd) (Video)
28. [Week 6: Lecture 28: Exact Density Functional Theory-II](https://invisiblenetwork.ai/learn/nptel/103101568/81e2b005ee44) (Video)
29. [Week 6: Lecture 29: Practical Density Functional Theory-I](https://invisiblenetwork.ai/learn/nptel/103101568/9e8741358f04) (Video)
30. [Week 6: Lecture 30: Practical Density Functional Theory-II](https://invisiblenetwork.ai/learn/nptel/103101568/6a00a9247672) (Video)
31. [Week 6: Lecture 31: Hybrid Density Functional Theory-I](https://invisiblenetwork.ai/learn/nptel/103101568/b9b81fc5c230) (Video)
32. [Week 6: Lecture 32: Hybrid Density Functional Theory-II](https://invisiblenetwork.ai/learn/nptel/103101568/f1d54e07464e) (Video)
33. [Week 6: Lecture 33: Hybrid Density Functional Theory-III](https://invisiblenetwork.ai/learn/nptel/103101568/4a81e9417288) (Video)
34. [Week 6: Lecture 34: Hybrid Density Functional Theory-IV](https://invisiblenetwork.ai/learn/nptel/103101568/e395797aa140) (Video)
35. [Week 7: Lecture 35: Homework Problem of DFT](https://invisiblenetwork.ai/learn/nptel/103101568/ef3cb33a4fc9) (Video)
36. [Week 7: Lecture 36: Potential Energy Surface - I](https://invisiblenetwork.ai/learn/nptel/103101568/b88717bca75a) (Video)
37. [Week 7: Lecture 37: Potential Energy Surface - II](https://invisiblenetwork.ai/learn/nptel/103101568/46f39439148a) (Video)
38. [Week 7: Lecture 38: Potential Energy Surface - III](https://invisiblenetwork.ai/learn/nptel/103101568/0c90bfec18c5) (Video)
39. [Week 7: Lecture 39: IR and Raman Spectroscopy - I](https://invisiblenetwork.ai/learn/nptel/103101568/a3a587053ed7) (Video)
40. [Week 7: Lecture 40: IR and Raman Spectroscopy - II](https://invisiblenetwork.ai/learn/nptel/103101568/b0a9035e1d5d) (Video)
41. [Week 8: Lecture 41: Homework problem of Potential Energy Surface](https://invisiblenetwork.ai/learn/nptel/103101568/70c9523f1891) (Video)
42. [Week 8: Lecture 42: Thermochemistry - I](https://invisiblenetwork.ai/learn/nptel/103101568/57ec7196bb0a) (Video)
43. [Week 8: Lecture 43: Thermochemistry - II](https://invisiblenetwork.ai/learn/nptel/103101568/561969854b62) (Video)
44. [Week 8: Lecture 44: Thermochemistry - III](https://invisiblenetwork.ai/learn/nptel/103101568/156e971e1b58) (Video)
45. [Week 8: Lecture 45: Transition state search - I](https://invisiblenetwork.ai/learn/nptel/103101568/7d90844b5416) (Video)
46. [Week 8: Lecture 46: Transition state search - II](https://invisiblenetwork.ai/learn/nptel/103101568/1b90bc03d37b) (Video)
47. [Week 8: Lecture 47: Transition state search - III](https://invisiblenetwork.ai/learn/nptel/103101568/0646544ef725) (Video)
48. [Week 8: Lecture 48: Transition state search - IV](https://invisiblenetwork.ai/learn/nptel/103101568/3ad3f76d3e5e) (Video)
49. [Week 9: Lecture 49: Homework problem of Transition State Search](https://invisiblenetwork.ai/learn/nptel/103101568/b6e3c67ebe0b) (Video)
50. [Week 9: Lecture 50: Multi-layer Modelling - Molecular Mechanics](https://invisiblenetwork.ai/learn/nptel/103101568/30c753f47cbb) (Video)
51. [Week 9: Lecture 51: QM/MM - I](https://invisiblenetwork.ai/learn/nptel/103101568/5aa15393e8cd) (Video)
52. [Week 9: Lecture 52: QM/MM - II](https://invisiblenetwork.ai/learn/nptel/103101568/a9687bb4e98a) (Video)
53. [Week 9: Lecture 53: QM/MM - III](https://invisiblenetwork.ai/learn/nptel/103101568/3e2b4081d578) (Video)
54. [Week 9: Lecture 54: QM/MM - IV](https://invisiblenetwork.ai/learn/nptel/103101568/4068fe956caa) (Video)
55. [Week 9: Lecture 55: QM/MM - V](https://invisiblenetwork.ai/learn/nptel/103101568/06c16524fa4d) (Video)
56. [Week 10: Lecture 56: Homework problem of QM/MM](https://invisiblenetwork.ai/learn/nptel/103101568/f967f02029e3) (Video)
57. [Week 10: Lecture 57: Excited state methods - CIS and TDDFT](https://invisiblenetwork.ai/learn/nptel/103101568/f97cbd1ed8f8) (Video)
58. [Week 10: Lecture 58: Excited state methods ...Continued](https://invisiblenetwork.ai/learn/nptel/103101568/4be33ccf495b) (Video)
59. [Week 10: Lecture 59: Excited state method - EOMCCSD](https://invisiblenetwork.ai/learn/nptel/103101568/e8e77c09b1c7) (Video)
60. [Week 10: Lecture 60: Charge transfer excitation](https://invisiblenetwork.ai/learn/nptel/103101568/e8fbfe61fefa) (Video)
61. [Week 10: Lecture 61: X-Ray Spectroscopy](https://invisiblenetwork.ai/learn/nptel/103101568/8538ed6dce0e) (Video)
62. [Week 11: Lecture 62: Homework problem of Excited State Spectra](https://invisiblenetwork.ai/learn/nptel/103101568/b05308777b2e) (Video)
63. [Week 11: Lecture 63: Solvation models - I](https://invisiblenetwork.ai/learn/nptel/103101568/f1d21ec261b8) (Video)
64. [Week 11: Lecture 64: Solvation models - II](https://invisiblenetwork.ai/learn/nptel/103101568/6afbd604db57) (Video)
65. [Week 11: Lecture 65: Solvation models - III](https://invisiblenetwork.ai/learn/nptel/103101568/905475997939) (Video)
66. [Week 11: Lecture 66: Explicit solvation - I](https://invisiblenetwork.ai/learn/nptel/103101568/04345f487f7f) (Video)
67. [Week 11: Lecture 67: Explicit solvation - II](https://invisiblenetwork.ai/learn/nptel/103101568/731c2fef113a) (Video)
68. [Week 12: Lecture 68: Additional Homework Problem of Week 7](https://invisiblenetwork.ai/learn/nptel/103101568/26642c0026d0) (Video)
69. [Week 12: Lecture 69: NMR](https://invisiblenetwork.ai/learn/nptel/103101568/8bde279abb4b) (Video)
70. [Week 12: Lecture 70: Relativistic Quantum Chemistry](https://invisiblenetwork.ai/learn/nptel/103101568/c0fad0f29cf3) (Video)
71. [Week 12: Lecture 71: CASSCF - I](https://invisiblenetwork.ai/learn/nptel/103101568/1e55974f2c6b) (Video)
72. [Week 12: Lecture 72: CASSCF - II](https://invisiblenetwork.ai/learn/nptel/103101568/65b471b5ed2a) (Video)
73. [Week 12: Lecture 73: CASSCF - III](https://invisiblenetwork.ai/learn/nptel/103101568/d22aaed66c32) (Video)
74. [Live Session 20-03-2025](https://invisiblenetwork.ai/learn/nptel/103101568/094ea44600c5-2) (Video)