LOGOGaussian 09 & GaussView 5.0www.themegallery.com GaussView and Gaussian➢ GaussView is the graphical user interface for Gaussian software; GaussView 5.0 supports Gaussian 09 perfectly: 1. Build or import molecular structures to create input files; 2. View output results in a natural, intuitive graphical manner; 3. Generate various spectra; 4. Submit and monitor calculations in real-time (requires Gaussian software installed on the local machine). Introduction to GaussViewChapter Outline:➢ Components of the GaussView window➢ Mouse and keyboard operations in GaussView ➢ Builder tool panel【Builder】 ➢ File toolbar【File】 ➢ Coordinates toolbar【Coordinates】 ➢ View toolbar【View】 ➢ Windows file toolbar【Windows】 ➢ Calculation toolbar【Calculate】 ➢ Viewing calculation results【Results】 Components of the GaussView Window Independent Toolbars:
- Molecular Toolbar
- Builder Panel
- Calculation Toolbar
- File Toolbar
- Coordinates Toolbar
- View Toolbar
- Windows File Toolbar Components of the GaussView Window:
- The main control window contains a menu bar and currently selected molecular fragments.
- Various tools are typically located below the menu bar in the main control window by default but can be separated or rearranged as needed within it.
- Different dialog windows correspond to different functions of GaussView.
- One or more molecular model windows exist.
- Various preset parameters that control program functionality can be accessed by clicking 【File】→【Preferences】【Mouse Operations】: Mouse Operations a) Click and hold with left mouse button anywhere in the window, then move mouse to rotate all molecules within view. b) Click and hold with right mouse button while moving up/down: Molecules will zoom in/out; left/right movement rotates molecules along an axis perpendicular to screen. c) Click and hold middle mouse button (or scroll wheel), then move mouse for panning all displayed molecules across screen.d) Use scroll wheel for zooming current molecule display in/out.【Keyboard-Mouse Coordination】: When multiple molecules are present, if you want only one specific molecule rotated or moved, press 【Alt】【1} Left-click on desired molecule while holding down Alt key—only that clicked molecule will rotate.; b) Middle-click (or scroll wheel click)—only that clicked molecule follows your cursor's movement; c) Right-click—moves only that clicked molecule along an axis perpendicular to screen; d) If no middle click/scroll wheel available: Hold down 【Alt】【Shift}, left-click on desired rotating molecule—only it will follow cursor’s movement.【Exercise #1】: Using previously discussed keyboard-mouse operation knowledge, position three benzene rings so they overlap at GV_exercise_1.gjf GV_exercise_1_OK.gjf.【Access Independent Builder Panel**]: Click 【Builder** from 【Views Menu**] to access this always-on-top panel useful when building models full-screen.【Builder Tool Panel:** Element Tools• Pin icon - not pressed means selecting required element fragment closes window upon selection.• Pin icon - pressed keeps selected element fragment open after selection.Ring ToolsCommon Molecular Fragments & Biological Residues• Common Molecular Fragments & Biological ResiduesCustom Molecular FragmentsBond Lengths, Angles, DihedralsIn Chemical Bond Displays • After optimization using Gaussview reveals broken bonds or altered bond orders? This is normal as visual clarity uses various ball-and-stick models representing atoms/bonds where stick quantity indicates bond order—but true systems consist solely of small atomic nuclei surrounded by overlapping electron clouds.• Displayed representations may not accurately reflect bonding presence between atoms based solely on visibility via visualization tools like those found here.Gaussian displays should never imply bonded states without corresponding evidence from computational chemistry exercises! You may define chemical bonds even between distant atoms during modeling processes allowing them both together whilst also removing defined connections among closely positioned ones adjusting relative placements accordingly! Exercise #2: Rotate dihedral angle transforming fully eclipsed butane into staggered conformation GV_exercise_2.gjf GV_exercise_2_OK.gjf.Builder panel icons meanings include querying new bonds/additional atom(s)(default adds H), deleting atom(s), selecting all/nothing/single/multiple atoms.Adding atom/fragment at centroid—a feature added since version five allows placing additional elements directly onto C60 centroids.View Levels Involving Three Layers Of Visualization Modes:Molecular Group----Molecule-----Model View• Molecular Groups allow inclusion/exclusion options enabling single vs multi-molecule views easily toggled through designated interfaces depending needs arising throughout experimentation cycles.Molecular groups utilize distinct colors identifying each group represented visually correlating back towards relevant views showcasing differing orientations/properties accessible under these identifiers including “Group/Molecule/View” labels ensuring unique identification per grouping method utilized across varying experiments conducted simultaneously.The title bars show current group info distinguishing colored markers indicating respective associations facilitating clear navigation amidst complex datasets encountered frequently during usage sessions overall.