Course10310156874 lectures
Computational Quantum Chemistry
Prof. Achintya Kumar Dutta · IIT Bombay
Lectures
week-01
- Week 1: Lecture 1: Why Computational Chemistry
- Week 1: Lecture 2: Revisiting Quantum Mechanics -I
- Week 1: Lecture 3: Revisiting Quantum Mechanics -II
- Week 1: Lecture 4: Introduction to ORCA, Quantum Chemistry Package
week-02
- Week 2: Lecture 5: The Hartree-Fock Approximation
- Week 2: Lecture 6: Introduction to GUI- I
- Week 2: Lecture 7: Introduction to GUI- II
- Week 2: Lecture 8: Introduction to GUI- III
- Week 2: Lecture 9: Open-Shell Systems- I
- Week 2: Lecture 10: Open-Shell Systems- II
- Week 2: Lecture 11: Open-Shell Systems- III
week-03
- Week 3: Lecture 12: Solving Homework Problems of HF
- Week 3: Lecture 13: Solving Homework Problems of Open-Shell
- Week 3: Lecture 14: Introduction to Basis set - I
- Week 3: Lecture 15: Introduction to Basis set - II
- Week 3: Lecture 16: Introduction to Basis set - III
- Week 3: Lecture 17: Basis Set Superposition Error and Counterpoise Correction
week-04
- Week 4: Lecture 18: Introduction to Electron Correlation
- Week 4: Lecture 19: Møller Plesset Perturbation Theory
- Week 4: Lecture 20: Configuration Interaction
- Week 4: Lecture 21: Coupled Cluster Theory
week-05
- Week 5: Lecture 22: Solving Homework Problems of MP2
- Week 5: Lecture 23: Solving Homework Problems of Coupled Cluster
- Week 5: Lecture 24: Lower Scaling Approximation-I (Density Fitting and Chain of Sphere)
- Week 5: Lecture 25: Lower Scaling Approximation-II (Local Orbital and Natural Orbital)
- Week 5: Lecture 26: Complete Basis Set Extrapolation
week-06
- Week 6: Lecture 27: Exact Density Functional Theory-I
- Week 6: Lecture 28: Exact Density Functional Theory-II
- Week 6: Lecture 29: Practical Density Functional Theory-I
- Week 6: Lecture 30: Practical Density Functional Theory-II
- Week 6: Lecture 31: Hybrid Density Functional Theory-I
- Week 6: Lecture 32: Hybrid Density Functional Theory-II
- Week 6: Lecture 33: Hybrid Density Functional Theory-III
- Week 6: Lecture 34: Hybrid Density Functional Theory-IV
week-07
- Week 7: Lecture 35: Homework Problem of DFT
- Week 7: Lecture 36: Potential Energy Surface - I
- Week 7: Lecture 37: Potential Energy Surface - II
- Week 7: Lecture 38: Potential Energy Surface - III
- Week 7: Lecture 39: IR and Raman Spectroscopy - I
- Week 7: Lecture 40: IR and Raman Spectroscopy - II
week-08
- Week 8: Lecture 41: Homework problem of Potential Energy Surface
- Week 8: Lecture 42: Thermochemistry - I
- Week 8: Lecture 43: Thermochemistry - II
- Week 8: Lecture 44: Thermochemistry - III
- Week 8: Lecture 45: Transition state search - I
- Week 8: Lecture 46: Transition state search - II
- Week 8: Lecture 47: Transition state search - III
- Week 8: Lecture 48: Transition state search - IV
week-09
- Week 9: Lecture 49: Homework problem of Transition State Search
- Week 9: Lecture 50: Multi-layer Modelling - Molecular Mechanics
- Week 9: Lecture 51: QM/MM - I
- Week 9: Lecture 52: QM/MM - II
- Week 9: Lecture 53: QM/MM - III
- Week 9: Lecture 54: QM/MM - IV
- Week 9: Lecture 55: QM/MM - V
week-10
- Week 10: Lecture 56: Homework problem of QM/MM
- Week 10: Lecture 57: Excited state methods - CIS and TDDFT
- Week 10: Lecture 58: Excited state methods ...Continued
- Week 10: Lecture 59: Excited state method - EOMCCSD
- Week 10: Lecture 60: Charge transfer excitation
- Week 10: Lecture 61: X-Ray Spectroscopy
week-11
- Week 11: Lecture 62: Homework problem of Excited State Spectra
- Week 11: Lecture 63: Solvation models - I
- Week 11: Lecture 64: Solvation models - II
- Week 11: Lecture 65: Solvation models - III
- Week 11: Lecture 66: Explicit solvation - I
- Week 11: Lecture 67: Explicit solvation - II
week-12
- Week 12: Lecture 68: Additional Homework Problem of Week 7
- Week 12: Lecture 69: NMR
- Week 12: Lecture 70: Relativistic Quantum Chemistry
- Week 12: Lecture 71: CASSCF - I
- Week 12: Lecture 72: CASSCF - II
- Week 12: Lecture 73: CASSCF - III
Live Session
Syllabus and materials
At NPTEL, as the course publishes them.
Credits and licence
- Institution
- IIT Bombay
- Department
- Chemical Engineering
- Teacher
- Prof. Achintya Kumar Dutta
- Level
- Undergraduate
- Language
- English
- Subjects
- Chemistry, Engineering
- Source
- NPTEL
- Licence
- CC BY-NC-SA, as NPTEL states it. Non-commercial use only. NPTEL's terms
- Attribution
- NPTEL states: "Distributed under Creative Commons Attribution-ShareAlike / CC BY - NC - SA", beside a BY-NC-SA badge.
- Who can watch
- NPTEL gives no rating. Invisible Network shows it to Tweens profiles and older, judged from what the source says about it. How courses are placed
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