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Computational Chemistry (T & P)
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Courses
Post Graduate Programme
M.Sc Chemistry
PG_CHEM_Semester_2
PG_CHEM_S2_CC
Topic 9- Computational Chemistry Practicals
Introduction to Firefly
Introduction to Firefly
https://youtu.be/BUBrH0kNhTs
Firefly Introduction
https://youtu.be/BUBrH0kNhTs
Firefly Intro
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◄ Molecular Mechanics
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Announcements
General Instructions
Introduction and comparison of techniques pdf
Introduction to computational chemistry
PES. PPT
Potential Energy Surface
Abinitio
Ab initio pdf (short)
Ab Initio methods
Basis Sets
Basis Sets
Post Hartree Fock Methods
Post Hartree Fock Methods
DFT
Introduction to DFT
H-K Theorems
K-S Equation, LDA, GGA, Hybrid DFT
Discussion
Internal Coordinate systems
Internal Coordinate systems
Generate Z matrix of molecules
Discussion
Semi empirical methods
Molecular Mechanics
Semiempirical Methods
Molecular Mechanics
Firefly Problems. Sem 2 Physical Chemistry Practical Questions. Weight - 5
Discussion
Discussion
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Firefly Problems. Sem 2 Physical Chemistry Practical Questions. Weight - 5 ►
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Calendar
Course sections
Syllabus and Course outcome
Topic 1- Instructions to students
Topic - 2 Introduction to computational chemistry
Topic 3 Potential Energy Surface
Topic 4- Abinitio Methods
Topic 5 Basis Sets
Topic 6 Post Hartree Fock Methods
Topic 7 Density Functional Theory
Topic 8 Computational Chemistry Calculations
Semi empirical Methods and Molecular Mechanics
Topic 9- Computational Chemistry Practicals
Discussion and Feedback
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