دانلود آموزش نرم افزار گوسین Gaussian و گوس ویو GaussView

Introduction

General Comments

• General comments
• Display format settings of GaussView
• Classification of Computational Chemistry Methods and Softwares

Drawing structures using GaussView

• Drawing the molecule of n-hexane using GaussView
• Drawing the Structure of Binaphthalene Based Molecule
• Drawing the Structure of a Transition Metal Complex
• Drawing Nitrobenzene Molecule
• Drawing an Oligopeptide Molecule
• Nucleoside and Biological Molecules
• Ghost and Dummy Atoms

Obtaining and Drawing Structures of Complex Molecules

• Obtaining Structure from Crystallographic Information FIle (CIF)
• Structure from Cartesian Coordinates of a Published Article
• Drawing the Structure of a Complex Natural Product

Optimization of Minima and their Characterization

• Setting_up Methane Optimization
• Analyzing Methane Input file in Notepad
• Components of a Gaussian input file
• Analyzing Optimization Process in GaussView
• Analyzing Optimization Results Summary in GaussView
• Convergence criteria of optimization in Gaussian
• Convergence Criteria and Optimization Process
• Exctracting Charges, Dipole Moments and Energies from the Log file
• Frequency Calculation of Methane
• Vibrational Mode Analysis for Methane
• Electronic, thermal, zero point and Gibbs Free energies and Enthalpies
• IR spectrum plotting and exporting data and spectrum using GaussView

Z-Matrix and Potential Energy Surface Scan

• Z-Matrix explanation
• Rigid Scan of C-C bond length in ethane
• Analyzing the output of a rigid scan
• Potential Energy Surface of N2 Molecule
• Potential Energy Surface of Ozone to isoozone
• Relaxed Scan
• Relaxed scan to guess Transition State for Keto Enol Tautomerization

Modelling a transition state

• Keto-enol tautomerization transition state-Guess structure from the relaxed scan
• Characterizing a transition state
• Confirmation of a transition state by Frequency Analysis
• Normal mode analysis of transition state for SN2 reaction
• Transition state through synchronous transition method

Spectroscopic Properties

• Input file for UV calculation
• Ananlyzing UV results, generate spectrum and export reults
• NMR spectrum calculations and analysis

Orbital analysis and Molecular Electrostatic Potential

• Running orbital calculations for Benzene
• Orbital analysis from the output file of benzene

Restricted, Unrestricted and Restricted Open HF calculations & Spin Contaminatio

• Restricted open and unrestricted HF
• RHF, UHF and ROHF calculations for twisted ethene

Post Hartee Fock method calculations

• Calculations with CCSD(T)

Density functional theory

• DFT functionals by their classification and construction
• Applying different functionals and Basis sets in a calculation
• Keywords for DFT functionals and the caution required

Basis sets

• Polarization and Diffuse functions in basis sets
• Pseudopotential basis sets
• Applying mixed basis set in a calculation
• basis set exchange

Automation

• Automation -Apprach 1
• Automation-Approach 2

Understanding Computational Methodology of a Research Article

• Research Paper I-Computational Methodology

Cost and Accuracy

• Cost and accuracy of Ab Initio (HF and post HF) and DFT methods and their limit
• Typical errors of different methods and the suitable choice of method for calc

Approaches to reduce computational cost

• Approach 1-Truncation
• Mixed Basis set
• Mixed level method
• Computational Resources
• MultiLayered methods (ONION, QM/MM)