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Computational Chemistry (T & P)
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PG_CHEM_Semester_2
PG_CHEM_S2_CC
Topic 8 Computational Chemistry Calculations
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Friday, 8 April 2022, 7:20 PM
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◄ Generate Z matrix of molecules
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Introduction and comparison of techniques pdf
Introduction to computational chemistry
PES. PPT
Potential Energy Surface
Abinitio
Ab initio pdf (short)
Ab Initio methods
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Post Hartree Fock Methods
Post Hartree Fock Methods
DFT
Introduction to DFT
H-K Theorems
K-S Equation, LDA, GGA, Hybrid DFT
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Internal Coordinate systems
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Generate Z matrix of molecules
Semi empirical methods
Molecular Mechanics
Semiempirical Methods
Molecular Mechanics
Introduction to Firefly
Firefly Problems. Sem 2 Physical Chemistry Practical Questions. Weight - 5
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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
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