G09中文说明书

高斯高斯高斯高斯09090909中文说明书中文说明书中文说明书中文说明书GaussianGaussianGaussianGaussian09090909使用手册目录•GaussianGaussianGaussianGaussian09090909文献引用准备计算输入档案o计算工作类型o化学模型o基底函数o分子系统设定o多步骤计算工作GaussianGaussianGaussianGaussian09090909关键词o关键词列表•GaussianGaussianGaussianGaussian09090909工具程序•GaussianGaussianGaussianGaussian09090909IOPsIOPsIOPsIOPs参考手册执行GaussianGaussianGaussianGaussian09090909计算o在Linux/UNIXLinux/UNIXLinux/UNIXLinux/UNIX计算机系统上执行o网络////丛集计算机平行处理：Linux/UNIXLinux/UNIXLinux/UNIXLinux/UNIXo有效使用GaussianGaussianGaussianGaussian程序o程序限制•Z-Z-Z-Z-矩阵有关的说明。•GaussianGaussianGaussianGaussian09090909模块（LinksLinksLinksLinks）列表•和GaussianGaussianGaussianGaussian03030303的差异•参考文献正式的GaussianGaussianGaussianGaussian09090909参考文献引用Gaussian09代表以前发表的Gaussian70，Gaussian76，Gaussian80，Gaussian82，Gaussian86，Gaussian88，Gaussian90，Gaussian92，Gaussian92/DFT，Gaussian94，Gaussian98和Gaussian03等一系列程序更进一步的发展[G70,G76,G80,G82,G86,G88,G90,G92DFT,G94,G98,G03]。新版程序的考文献引用模板明列如下；注意，使用者需将其中的RevisionRevisionRevisionRevisionA.1A.1A.1A.1换成实际使用的修订版本。描述Gaussian09所提供科学功能的论文正在准备中，一旦这论文发表之后，则应该引用那篇论文。(最新信息请参考)。正常姓名次序Gaussian09,RevisionA.1A.1A.1A.1,M.J.Frisch,G.W.Trucks,H.B.Schlegel,G.E.Scuseria,M.A.Robb,J.R.Cheeseman,G.Scalmani,V.Barone,B.Mennucci,G.A.Petersson,H.Nakatsuji,M.Caricato,X.Li,H.P.Hratchian,A.F.Izmaylov,J.Bloino,G.Zheng,J.L.Sonnenberg,M.Hada,M.Ehara,K.Toyota,R.Fukuda,J.Hasegawa,M.Ishida,T.Nakajima,Y.Honda,O.Kitao,H.Nakai,T.Vreven,J.A.Montgomery,Jr.,J.E.Peralta,F.Ogliaro,M.Bearpark,J.J.Heyd,E.Brothers,K.N.Kudin,V.N.Staroverov,R.Kobayashi,J.Normand,K.Raghavachari,A.Rendell,J.C.Burant,S.S.Iyengar,J.Tomasi,M.Cossi,N.Rega,J.M.Millam,M.Klene,J.E.Knox,J.B.Cross,V.Bakken,C.Adamo,J.Jaramillo,R.Gomperts,R.E.Stratmann,O.Yazyev,A.J.Austin,R.Cammi,C.Pomelli,J.W.Ochterski,R.L.Martin,K.Morokuma,V.G.Zakrzewski,G.A.Voth,P.Salvador,J.J.Dannenberg,S.Dapprich,A.D.Daniels,O.Farkas,J.B.Foresman,J.V.Ortiz,J.Cioslowski,andD.J.Fox,Gaussian,Inc.,WallingfordCT,2009.姓氏放前面Gaussian09,RevisionA.1A.1A.1A.1,Frisch,M.J.,Trucks,G.W.,Schlegel,H.B.,Scuseria,G.E.,Robb,M.A.,Cheeseman,J.R.,Scalmani,G.,Barone,V.,Mennucci,B.,Petersson,G.A.,Nakatsuji,H.,Caricato,M.,Li,X.,Hratchian,H.P.,Izmaylov,A.F.,Bloino,J.,Zheng,G.,Sonnenberg,J.L.,Hada,M.,Ehara,M.,Toyota,K.,Fukuda,R.,Hasegawa,J.,Ishida,M.,Nakajima,T.,Honda,Y.,Kitao,O.,Nakai,H.,Vreven,T.,Montgomery,Jr.,J.A.,Peralta,J.E.,Ogliaro,F.,Bearpark,M.,Heyd,J.J.,Brothers,E.,Kudin,K.N.,Staroverov,V.N.,Kobayashi,R.,Normand,J.,Raghavachari,K.,Rendell,A.,Burant,J.C.Iyengar,S.S.Tomasi,J.Cossi,M.Rega,Millam,N.J.,Klene,M.Knox,J.E.,Cross,J.B.,Bakken,V.,Adamo,C.,Jaramillo,J.,Gomperts,R.E.Stratmann,O.Yazyev,A.J.Austin,R.Cammi,C.Pomelli,J.W.Ochterski,R.Martin,R.L.,Morokuma,K.,Zakrzewski,V.G.,Voth,G.A.,Salvador,P.,Dannenberg,J.J.,Dapprich,S.,Daniels,A.D.,Farkas,O.,Foresman,J.B.,Ortiz,J.V.,Cioslowski,J.,andFox,D.J.,Gaussian,Inc.,WallingfordCT,2009.BIBTEXBIBTEXBIBTEXBIBTEX起点@misc{g09author=M.J.FrischandG.W.TrucksandH.B.SchlegelandG.E.ScuseriaandM.A.RobbandJ.R.CheesemanandG.ScalmaniandV.BaroneandB.MennucciandG.A.PeterssonandH.NakatsujiandM.CaricatoandX.LiandH.P.HratchianandA.F.IzmaylovandJ.BloinoandG.ZhengandJ.L.SonnenbergandM.HadaandM.EharaandK.ToyotaandR.FukudaandJ.HasegawaandM.IshidaandT.NakajimaandY.HondaandO.KitaoandH.NakaiandT.VrevenandMontgomery,{Jr.},J.A.andJ.E.PeraltaandF.OgliaroandM.BearparkandJ.J.HeydandE.BrothersandK.N.KudinandV.N.StaroverovandR.KobayashiandJ.NormandandK.RaghavachariandA.RendellandJ.C.BurantandS.S.IyengarandJ.TomasiandM.CossiandN.RegaandJ.M.MillamandM.KleneandJ.E.KnoxandJ.B.CrossandV.BakkenandC.AdamoandJ.JaramilloandR.GompertsandR.E.StratmannandO.YazyevandA.J.AustinandR.CammiandC.PomelliandJ.W.OchterskiandR.L.MartinandK.MorokumaandV.G.ZakrzewskiandG.A.VothandP.SalvadorandJ.J.DannenbergandS.DapprichandA.D.DanielsandO.FarkasandJ.B.ForesmanandJ.V.OrtizandJ.CioslowskiandD.J.Fox,title=Gaussian~09{R}evision{AAAA}.1111,note=GaussianInc.WallingfordCT2009}感谢KarlHammond的BibTex教学第一次出现在Gaussian09的新增功能来自以下作者的工作M.J.Frisch,G.W.Trucks,J.R.Cheeseman,G.Scalmani,M.Caricato,H.P.Hratchian,X.Li,V.Barone,J.Bloino,G.Zheng,T.Vreven,J.A.Montgomery,Jr.,G.A.Petersson,G.E.Scuseria,H.B.Schlegel,H.Nakatsuji,A.F.Izmaylov,R.L.Martin,J.L.Sonnenberg,J.E.Peralta,J.J.Heyd,E.Brothers,F.Ogliaro,M.Bearpark,M.A.Robb,B.Mennucci,K.N.Kudin,V.N.Staroverov,R.Kobayashi,J.Normand,A.Rendell,R.Gomperts,V.G.Zakrzewski,M.Hada,M.Ehara,K.Toyota,R.Fukuda,J.Hasegawa,M.Ishida,T.Nakajima,Y.Honda,O.KitaoandH.Nakai.额外引用文献的建议通常，我们建议在报导Gaussian程序计算所得结果的时候，引用描述所用理论方法的原始文献，加上程序本身的引用文献。在相关关键词的讨论中会列出这些原始参考文献。只有历史悠久的方法不需要再引用原始文献，像是Hartree-Fock理论，经过多年的发展已经变成常用的方法，理论的名称本身就是自身引用。在某些情况中，Gaussian程序的输出会显示和目前计算类型相关的参考文献。Gaussian程序还包含NBO程序，当作模块607。若计算中有用到这个程序，应另外引用：NBOVersion3.1,E.D.Glendening,A.E.Reed,J.E.Carpenter,andF.Weinhold.也可以引用NBO的原始文献[Foster80,Reed83a,Reed85,Reed85a,Carpenter87,Carpenter88,Reed88,Weinhold88]。GaussianGaussianGaussianGaussian09090909计算输入档案Gaussian09计算输入档是一个包含一系列的行所构成的ASCII文本文件。Gaussian计算输入党的基本结构包含几个段落：Link0指令：确定站存盘的位置和名称（段落结束时不需要空行）。计算路径段落(#行)：指定所要进行的计算工作类型，模型化学和其他选项（用空