Intro toGaussian&GaussView2022
Intro to Gaussian & GaussView 2022
FiletypesofGaussianfilefunctionextensionSpecify resources for computation,.gijf (windows)Inputfilecomputation type, method, information.com (linux)aboutthe molecule...Variouscomputationresults,e.g.structureof.out(windows)geometricoptimization,populationanalysis,Outputfile.log (linux)Mo energy, density matrix, excitationenergy....chkMolecular structure,orbital coefficients,Checkpointfile.fchkforce constant ..All information,including electronintegrals.rwfRead-write filederivatives.Big.Automatically deleted afternormaltermination..inp.de2.int.sce.gInformationduring calculation and will beOtherfilesXXautomaticallyremovedafterthejobisdone
File types of Gaussian file extension function Input file .gjf (windows) .com (linux) Specify resources for computation, computation type, method, information about the molecule. Output file .out(windows) .log (linux) Various computation results, e.g. structure of geometric optimization, population analysis, MO energy, density matrix, excitation energy. Checkpoint file .chk .fchk Molecular structure, orbital coefficients, force constant . Read-write file .rwf All information, including electron integrals, derivatives. Big. Automatically deleted after normal termination. Other files .inp .de2 .int .sce .g xx Information during calculation and will be automatically removed after the job is done
GaussView5and6X口&GaussView5.0.9Filee Edit View Calculate Results Windows HelpPRCarbon Tetrahedral-智一栏XG际Carbon TetrahedralBuilder Fragment:Build newmoleculeHighlightedwindow,.shortcutatom isthekey:ctrl+NconnectingatomCommonshortcutkeysa, select allctrl+l, print screen;alt+ left/right button, rotate an isolated molecular moiety;alt+shift+left button, translate an isolated molecular moiety
GaussView 5 and 6 Highlighted atom is the connecting atom Build new molecule window, shortcut key: ctrl+N Common shortcut keys a, select all ctrl+I, print screen; alt+ left/right button, rotate an isolated molecular moiety; alt+shift+left button, translate an isolated molecular moiety;
GaussviewHelp/The BuilderpaletteCenterRebondNewXBuildermoleculebrgroupChooseO-RfragmentClean (byhelpSelect aForce field)fragment9Set bond lengthangle and dihedralDe-select-HX-Select allAdd or remove valency (key n) symmetrize(key a)厦XAtomselectionAAtom listeditorRedundantcoordinateReditorMO editor
Gaussview Help/The Builder palette Choose fragment Select a fragment Set bond length, angle and dihedral Add or remove valency Atom selection New molecule group Center Rebond Clean (by Force field) De-select (key n) Select all (key a) symmetrize help Atom list editor Redundant coordinate editor MO editor
Notice the linking atomElementFragments+Ring FragmentsMDHeHOBeNeAlSiDCNaMsArCrFeCoNiCuZhScTiVMnGaGeBSSeBrKr82OZrNbMoIcRuRhPdCdInSnSbRbSYAgTeTXHfOsIrHg11PbBiTaWRePtAuPoBaLaoSRMtAcRfDbSgBhHsFrRaCeHoPrNdEuGdTbDyErPmSmImYbLuThBkEsCCfFmMdDaTTNpPuAmNotrans-cis-DecalinDecalinSelect Carbon Fragment:1C60AtomR-GroupFragments-R大CHHCHCHECHCHC-CHCHHBiologicalFragments+?Amino AcidType:NHAlanineCentral FragmentCloseHelpOTSOMSH-CO
Notice the linking atom