1: Building Molecules | 2: Running Jobs | 3: Visualizing Results | 4: 3D Results Visualization | 5: Working with Spectra |
Demonstrates the basics of building molecules in GaussView: Using templates Setting angles between fragments Using symmetry Docking two structures Extended example: di-μ-oxo-bis(tetraamine manganese) | Discusses setting up and running Gaussian jobs with GaussView: Energy jobs Opt and Opt+Freq Population analysis Modeling in Solution | Covers examining basic results from Gaussian calculations: Calculation summary Atom and bond properties IRC plots Frequency results Anharmonic vibrational analysis | Demonstrates visualizing MOs, surfaces and other volumetric data: Molecular orbitals Generating cubes Viewing surfaces Generating and viewing contours Working with multiple MOs Viewing the solvation cavity | Illustrates how to view and customize predicted spectra: IR and Raman spectra Isotope substitution VCD spectra ROA spectra Optical rotatory dispersion results NMR spectra and chemical shifts |
Getting Started with GV6 | Building Molecules with GV6 | Selecting Atoms in GV6 | Gaussian Calculation Setup |
Introduces the fundamentals of using GaussView 6: The Main Window & Toolbar Inquire Mode Using the Mouse Modifying the Display Multiview Windows GaussView Preferences | Demonstrates basic Molecule building and manipulation tools available in GaussView 6: Fragment Pallettes Modifying Bonds, Angles, and Dihedrals Understanding Bonds Inverting a Molecule | Discusses methods for selecting atoms in GaussView 6: Using the Mouse The Atom Selection Editor Expanding Selections Selecting by PDB Residue The Atom List Editor | Discusses the controls in the Gaussian Calculation Setup dialog, including all of its various panels and buttons. You will learn how to set up any type of Gaussian calculation you desire, including specifying additional input sections that may be required. |
Calculation Defaults & Schemes |
Describes convenience features for G16 job setup: Setting Calculation Defaults Defining Calculation Schemes Using Quick Launch |