Week
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Topics
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Study Metarials
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1
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Computational chemistry definition
|
R1-Chapter-1
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2
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Molecular mechanical methods
|
R1-Chapter-3
|
3
|
Semi-emprical methods
|
R1-Chapter-6
|
4
|
Hartree-Fock method
|
R1-Chapter-7
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5
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Density functional theory (dft)
|
R1-Chapter-5
|
6
|
Base functions
|
R1-Chapter-4
|
7
|
Basis sets
|
R1-Chapter-4
|
8
|
Geometric optimization
|
R1-Chapter-4
|
9
|
Molecular elektrostatic potential energy surface (MEP)
|
R1-Chapter-2
|
10
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Application of Gaussian program to molecular structures
|
R1-Chapter-8
|
11
|
Geometric optimization calculation with Gaussian program
|
R1-Chapter-8
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12
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Prediction of the molecular elektrostatic potential energy surface by using the Gaussian program
|
R1-Chapter-8
|
13
|
Investigation of spectroscopic properties of structures by using Gaussian program
|
R2-Chapter-9
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14
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Determination of the chemical parameters of molecular structures by using the Gaussian program
|
R1-Chapter-9
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