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NBOView 量子化学软件
NBOView:NBOOrbitalGraphicsPlotter
WhatDoesTheNBOViewProgramDo?
TheNBOViewprogramcreatesgraphical1D/2D/3DimagesofelectronicorbitalsproducedbytheNaturalBondOrbital(NBO)program.YoufirstincludethePLOTkeywordasanoptionintheinput$NBOkeylistofyourNBOjob(sayforETHANE,C2H6).
TheNBOprogramproducesaseriesof"plotfiles"(say,ETHANE.31,ETHANE.32,...,ETHANE.46)thatcanbereadbyNBOViewtoproducegraphicallocalizedanddelocalizedorbitalimagesforthechosenmolecule.
NBOViewcanprovideavarietyof1-,2-,and3-dimensionalgraphicalimagesofelectronicorbitals(ortotalelectrondensity)inindividualorcompositeforms,usingavarietyoffileformatssuitableforviewingorprinting:
1-DProfileImages
2-DContourImages
3-DRenderedImages
CompositeImages
Viewing,Printing,andFileStorageOptions
WhatAreTheHardwareandSoftwareRequirements?
TheNBOViewprogramrunsonavarietyofplatforms,allpresentingaconsistentinterfacetotheuser(asdescribedinfollowingsections).However,thespecifichardwareandsoftwarerequirementsdependontheselectedplatform:
PC-Linux
Intel/AMD-compatiblecomputerwithRedHatLinuxoperatingsystemandX-Windowsgraphicsterminal;onlyanexecutable(.exe)versionofNBOViewisrequired.
PC-Windows
Intel/AMD-compatiblecomputerwithWindows95/98/Me/NT/2K/XPoperatingsystemandstandardPC-graphicsterminal;onlyanexecutable(.exe)versionofNBOViewisrequired.
Unix
MainframeorworkstationplatformwithUnix-typeoperatingsystem(viz.,DECUltrix,IBMAIX,SGIUnix,etc.),Fortran77andCcompilersandcompatiblelinker,andX-Windowsgraphicsterminal;NBOViewsourcecodemustbecompiledandlinkedtobuildtheexecutable(.exe)codeforthespecificplatform.
VMS
DEC-compatiblemainframeorworkstationplatformwithVMSoropen-VMS-typeoperatingsystem,Fortran77andCcompilersandcompatiblelinker,andX-Windowsgraphicsterminal;NBOViewsourcecodemustbecompiledandlinkedtobuildexecutable(.exe)code.
InstallingNBOView
ForMS-Windowssystems,inserttheNBOViewdistributiondiskintheCDreaderandfollowtheprompts.Afterinstallationiscomplete,double-clicktheNBOViewdesktopicontoruntheprogram.
Forothersystems,copythecontentsoftheNBOViewdistributiondisktoachosendirectory,buildtheexecutablecodefromsuppliedFortran(.f)andC(.c)sourcefiles(ifnecessary),andruntheprogrambystandardOScommands.
GettingStarted
PriortorunningNBOView,youmustgeneratetherequiredPLOTfilesfromaninstalledNBOprogramandcopythesefilesintothedefaultdirectory(folder)orotheraccessibledirectoryofyoursystem.WeshallsupposethatthePLOTfilesETHANE.31,ETHANE.32,...fortheethanemolecule(C2H6)werecreatedwiththez-matrixcoordinates
Theorbitalimageisalsosavedinlocation1oftheeightavailablestoragelocations,asshownbythe"[C1]PNBOC1-C2"entryinthestatusbarattherightedgeofthescreen.Thestatusbarsummarizesthecurrentcontentsoftheeightstoragelocationss1,s2,...,s8,aswellasthecurrentBASIS,SIGN,VECTORaxis,andcontourPLANEsettings.
Nowtype"CONTOUR26"tosimilarlydisplayPNBO26,whichwillbestoredinlocation2("[C26]PNBOC1-H3*").Thentype"SHOW12"toshowanoverlayoftheplotsstoredinlocations1,2(i.e.,anoverlayofPNBOs1and26,theC1-C2bondandC1-H3*antibond).Youcansimilarlytype"PROFILE26"toseeacomparison1DplotoftheC1-H3*antibondamplitude.Type"EXIT"whenyouwishtoendthesession.
Theseexamplesbrieflyillustratethecommand-lineinteractionwiththeprogram.Morecompletespecificationsofavailablecommands,syntax,andstatusbarentrieswillnowbegiven.
