Udemy - Master Computational Chemistry Simulations with Gaussian

Files:

• Get Bonus Downloads Here.url (0.2 KB)
~Get Your Files Here ! 1 - Introduction
• 1 -Introduction.mp4 (43.7 MB)
10 - Restricted, Unrestricted and Restricted Open HF calculations & Spin Contaminatio
• 1 -Restricted open and unrestricted HF.mp4 (5.6 MB)
• 2 -RHF, UHF and ROHF calculations for twisted ethene.mp4 (36.4 MB)
11 - Post Hartee Fock method calculations
• 1 -Calculations with CCSD(T).mp4 (37.4 MB)
12 - Density functional theory
• 1 -DFT functionals by their classification and construction.mp4 (100.4 MB)
• 2 -Applying different functionals and Basis sets in a calculation.mp4 (26.9 MB)
• 3 -Keywords for DFT functionals and the caution required.mp4 (19.7 MB)
13 - Basis sets
• 1 -Polarization and Diffuse functions in basis sets.mp4 (52.3 MB)
• 2 -Pseudopotential basis sets.mp4 (16.4 MB)
• 3 -Applying mixed basis set in a calculation.mp4 (85.4 MB)
• 4 -basis set exchange.mp4 (50.0 MB)
14 - Automation
• 1 -Automation -Apprach 1.mp4 (48.8 MB)
• 2 -Automation-Approach 2.mp4 (52.5 MB)
15 - Understanding Computational Methodology of a Research Article
• 1 -Research Paper 1-Computational Methodology.mp4 (95.4 MB)
16 - Cost and Accuracy
• 1 -Cost and accuracy of Ab Initio (HF and post HF) and DFT methods and their limit.mp4 (57.3 MB)
• 2 -Typical errors of different methods and the suitable choice of method for calc.mp4 (62.6 MB)
17 - Approaches to reduce computational cost
• 1 -Approach 1-Truncation.mp4 (29.7 MB)
• 2 -Mixed Basis set.mp4 (9.5 MB)
• 3 -Mixed level method.mp4 (42.6 MB)
• 4 -Computational Resources.mp4 (16.8 MB)
• 5 -MultiLayered methods (ONION, QMMM).mp4 (33.5 MB)
2 - Installation and General Comments
• 1 -Gaussian and GaussView Installation.mp4 (109.5 MB)
• 2 -General comments.mp4 (35.1 MB)
• 3 -Display format settings of GaussView.mp4 (41.0 MB)
• 4 -Classification of Computational Chemistry Methods and Softwares.mp4 (31.4 MB)
3 - Drawing structures using GaussView
• 1 -Drawing the molecule of n-hexane using GaussView.mp4 (56.4 MB)
• 2 -Drawing the Structure of Binaphthalene Based Molecule.mp4 (74.8 MB)
• 3 -Drawing the Structure of a Transition Metal Complex.mp4 (25.0 MB)
• 4 -Drawing Nitrobenzene Molecule.mp4 (10.3 MB)
• 5 -Drawing an Oligopeptide Molecule.mp4 (12.4 MB)
• 6 -Nucleoside and Biological Molecules.mp4 (14.3 MB)
• 7 -Ghost and Dummy Atoms.mp4 (8.2 MB)
4 - Obtaining and Drawing Structures of Complex Molecules
• 1 -Obtaining Structure from Crystallographic Information FIle (CIF).mp4 (55.2 MB)
• 2 -Structure from Cartesian Coordinates of a Published Article.mp4 (82.1 MB)
• 3 -Drawing the Structure of a Complex Natural Product.mp4 (82.4 MB)
5 - Optimization of Minima and their Characterization
• 1 -Setting up Methane Optimization.mp4 (68.8 MB)
• 10 -Vibrational Mode Analysis for Methane.mp4 (21.5 MB)
• 11 -Electronic, thermal, zero point and Gibbs Free energies and Enthalpies.mp4 (29.3 MB)
• 12 -IR spectrum plotting and exporting data and spectrum using GaussView.mp4 (28.3 MB)
• 2 -Analyzing Methane Input file in Notepad.mp4 (31.9 MB)
• 3 -components of a Gaussian input file.mp4 (23.8 MB)
• 4 -Analyzing Optimization Process in GaussView.mp4 (16.4 MB)
• 5 -Analyzing Optimization Results Summary in GaussView.mp4 (15.1 MB)
• 6 -Convergence criteria of optimization in Gaussian.mp4 (4.4 MB)
• 7 -Convergence Criteria and Optimization Process.mp4 (47.8 MB)
• 8 -Exctracting Charges, Dipole Moments and Energies from the Log file.mp4 (37.3 MB)
• 9 -Frequency Calculation of Methane.mp4 (13.9 MB)
6 - Z-Matrix and Potential Energy Surface Scan
• 1 -Z-Matrix explanation.mp4 (49.6 MB)
• 2 -Rigid Scan of C-C bond length in ethane.mp4 (71.7 MB)
• 3 -Analyzing the output of a rigid scan.mp4 (29.6 MB)
• 4 -Potential Energy Surface of N2 Molecule.mp4 (18.6 MB)
• 5 -Potential Energy Surface of Ozone to isoozone.mp4 (76.5 MB)
• 6 -Relaxed Scan.mp4 (31.0 MB)
• 7 -Relaxed scan to guess Transition State for Keto Enol Tautomerization.mp4 (67.5 MB)
7 - Modelling a transition state
• 1 -Keto-enol tautomerization transition state-Guess structure from the relaxed scan.mp4 (22.1 MB)
• 2 -Characterizing a transition state.mp4 (21.3 MB)
• 3 -Confirmation of a transition state by Frequency Analysis.mp4 (32.6 MB)
• 4 -Transition state of SN2 reaction-Guess from Chemical Intuition.mp4 (37.9 MB)
• 5 -Normal mode analysis of transition state for SN2 reaction.mp4 (11.8 MB)
• 6 -Transition state through synchronous transition method.mp4 (56.8 MB)
8 - Spectroscopic Properties
• 1 -Input file for UV calculation.mp4 (27.2 MB)
• 2 -Ananlyzing UV results, generate spectrum and export reults.mp4 (50.8 MB)
• 3 -NMR spectrum calculations and analysis.mp4 (57.2 MB)
9 - Orbital analysis and Molecular Electrostatic Potential
• 1 -Running orbital calculations for Benzene.mp4 (15.8 MB)
• 2 -Orbital analysis from the output file of benzene.mp4 (43.9 MB)
• Bonus Resources.txt (0.1 KB)