كتيب بعنوان Gaussian 09W Tutorial

كتيب بعنوان Gaussian 09W Tutorial
اسم المؤلف
Anna Tomberg
التاريخ
10 يوليو 2021
المشاهدات
التقييم
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كتيب بعنوان 
Gaussian 09W Tutorial 
An Introduction to Computational Chemistry Using G09W and Avogadro Software 
Anna Tomberg
This is a quick tutorial that will help you to make your way through the
first steps of computational chemistry using Gaussian 09W software (G09).
The tutorial is oriented to beginners and describes in detail the most used
calculations done using G09. However, the theoretical basis of these calculations will not be covered here. If you are interested in understading
the details, please refer to textbooks targeting this subject. I found [1] and
[2] very helpful, and strongly recommend to take a look at these wonderful
books. 
CONTENTS
1 Program specifications 3
1.1 Input 3
1.2 Output . 5
1.3 Visualization . 5
1.4 Computation model . 5
2 First look at a computation 5
2.1 EXAMPLE 1: Single Point Energy of Water . 5
3 Gaussian Input details 7
3.1 Link 0 . 7
3.2 Route Section 7
3.3 Molecular Structure . 8
4 Theoretical Models 8
4.1 What is a theoretical model? . 8
4.2 Ab initio methods 9
4.2.1 Examples of Ab initio methods . 9
4.3 Semiempirical methods 10
4.3.1 Examples of semiempirical methods 10
4.4 Density Functional Theory . 10
4.4.1 Examples of DFT methods 10
4.5 Molecular Mechanics 10
4.5.1 Examples of MM methods 10
5 Basis Sets 11
5.1 What is a basis set and why is its selection important? . 11
5.2 A bit of theory: Slater VS Gaussian . 11
5.3 Types of Basis Sets and Notation . 11
5.3.1 Minimal . 11
5.3.2 Split Valence 12
5.3.3 Correlation-consistent . 13
5.3.4 Useful Tips from David Sherrill [5] . 13
5.3.5 Comparison between Pople and CC basis sets 13
6 Types of calculation 13
6.1 Geometry Optimization 14
6.1.1 What is it? 14
6.1.2 For your Job . 14
6.1.3 What information do you get out of this calculation? 15
6.2 Single point energy . 15
6.2.1 What is it? 15
6.2.2 For your Job . 15
6.2.3 What information do you get out of this calculation? 15
6.3 Frequencies and Thermochemistry . 16
6.3.1 What is it? 16
6.3.2 For your Job . 16
6.3.3 What information do you get out of this calculation? 17
G09 Tutorial – AT page 2 of 346.4 Stability check 17
6.4.1 What is it? 18
6.4.2 In G09 18
6.4.3 For your Job . 18
6.5 Molecular Orbitals and Population Analysis 18
6.5.1 What is it? 18
6.5.2 For your Job . 19
6.5.3 What information do you get out of this calculation? 20
6.6 UV-Vis and Electronic transitions . 20
6.6.1 What is it? 20
6.6.2 For your Job . 20
6.6.3 What information do you get out of this calculation? 21
6.7 Potential Energy Surface 21
6.7.1 What is it? 21
6.7.2 For your Job . 21
6.8 Solvation effect . 21
6.8.1 What is it? 22
6.8.2 For your Job . 22
6.9 Other Molecular Properties 22
6.9.1 Polarizability 22
6.9.2 Forces on Nuclei 22
6.9.3 Molecular Volume . 22
6.9.4 NMR analysis 22
6.9.5 Electrostatic potential and Electron density 22
7 For a successfull analysis 22
7.1 Main steps of a successfull computational study . 23
7.1.1 Step 1: Define the boundries 23
7.1.2 Step 2: Set up you computer 23
7.1.3 Step 3: Define a good way to name the jobs . 23
7.1.4 Step 4: Define a parent molecule . 23
7.1.5 Step 5: Succesfull sequence of calculations 23
7.1.6 Step 6: Read the output . 24
8 Batch files: avoid waiting around 24
8.1 What are Batch Files? . 24
8.2 How to create a .bcf file? . 24
8.3 Batch File Generator 25
9 Examples 25
9.1 EXAMPLE 1: SP of H2O 25
9.2 EXAMPLE 2: Opt of Ethanol . 25
9.3 EXAMPLE 3: Molecular Orbitals Calculation and Visualization of HF 26
9.4 EXAMPLE 4: The Energy of Stereisomers and Scaling Factors (butene) 29
10 TroubleShooting 30
10.1 Convergence cannot be achieved? 30
10.2 My job froze, what can I do to avoid restarting from scratch? . 30
10.3 A double bond disappeared from the structure after computation? 30
10.4 My batch file does not run properly, why? . 30
G09 Tutorial – AT page 3 of 3411 Appendix 31
12 References 3 
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The Unzip Password : books-world.net

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