Gaussian 09 量子化學計算軟體 - 新永資訊

計算化學軟體. 介紹. Gaussian 09 is up-to-date version in the electronic structural calculation program Gaussian series. It is used by the people of the new ... Gaussian09量子化學計算軟體-計算化學軟體/新永資訊有限公司 全部產品 研究分析軟體 程式開發軟體 統計分析軟體 數學分析軟體 生化統計分析軟體 經濟財金分析軟體 網路工具軟體 資訊資安軟體 繪圖應用軟體 多媒體軟體 音樂繪譜軟體 廢水處理軟體 模擬軟體 系統虛擬軟體 資料收集軟體 條碼軟體 資料回復和修護軟體 心理學軟體 計算化學軟體 水文軟體 風險管理軟體 地球科學軟體 決策分析軟體 質性分析軟體 電力與綠能軟體 電子電機工程軟體 大地工程軟體 硬體設備 其他應用軟體 INTEL軟體 首頁 產品 計算化學軟體 Gaussian09量子化學計算軟體 Gaussian09量子化學計算軟體 編號 類別 計算化學軟體 介紹 Gaussian09isup-to-dateversionintheelectronicstructuralcalculationprogramGaussianseries.Itisusedbythepeopleofthenewresearchareawherethechemist,thechemicalengineer,therawchemistandthereisthephysicalchemistandchemicallyaninterest.Gaussian,qualityofthevariousmoleculeswhichareinducedfromfundamentalcalculationthebasiclawofquantumchemistryasafoundation,andtogether,estimatesthefrequencyofenergy,molecularstructureandmoleculartype.Tocalltheshort-livedintermediatefieldandtransitionstatestructurenotonlythestablemolec 價格 數量/ 諮詢此產品 推文 產品規格 Gaussian09QuantumChemicalCalculationSoftware Gaussian09量子化學計算軟體 Gaussian09isup-to-dateversionintheelectronicstructuralcalculationprogramGaussianseries.Itisusedbythepeopleofthenewresearchareawherethechemist,thechemicalengineer,therawchemistandthereisthephysicalchemistandchemicallyaninterest.Gaussian,qualityofthevariousmoleculeswhichareinducedfromfundamentalcalculationthebasiclawofquantumchemistryasafoundation,andtogether,estimatesthefrequencyofenergy,molecularstructureandmoleculartype.Tocalltheshort-livedintermediatefieldandtransitionstatestructurenotonlythestablemoleculeandtoobserveexperimentallytodifficultyorimpossiblechemicalcompound,usingthereactionandthemoleculeunderwide-rangingconditionforresearchitispossible.Here,itintroducesfunctionalhowmanyitisimprovednewly. ThereactionmodelingoftheenormoustypewhichusesONIOM AsforONIOM,MO:Ithas“electronicembedding”functionatthetimeofMMcalculating.Withthat,itcanadoptthestaticcharacteristicofMMterritorywhencalculatingtheQMterritory.Inaddition,ithastheoptimizationalgorithmwhichhasreliabilityathighspeed.Withthisalgorithm,thecouplingbetweentheatoms,insideeachmodelsystemitgathersatespeciallyMMlayermicro-iterationhasgonebetweenoptimizationstepsofentirerealtype.WithGaussian09,manyfunctionalstrengtheningbelowaredoneinregardtoONIOM: • Structuraloptimizationoftransitionstate • FromhighspeedIRCcalculation • Thevibrationcalculationwhichincludes“electronicembedding” • Calculationinsolvent • Improvementofeffectivespeed • MMpowerplacewhichcanbecustomizedoverthewhole • Itdependsonaccurateanalyticalslopeandfrequency,themounting(asforparameterallcustomizationpossibilities)newAM1,PM3,PM3MM,PM6andthePDDGsemi-empiricalmethod IronenzymeisopenicilinofnonhemetypeNsynthase(IPNS)   Atomseveral5,368(asforfigurehydrogenatomnonindication). Thisistypicalonesoftheimportantcatalystwithbasicbiochemicalprocess.Itbecamecleartheparentandthemetalcenteroftheproteinhowhavecontributedtothecatalystactivityofenzymetypeindividually,withthemodelingdoingthismolecule. Referenceliteraturebelow: [M.LundbergandT.KawatsuandT.Vreven,M.J.FrischandK.MorokumaandJCTC5(2009)222.] EnergyplottingoftheIRCcalculationwhichutilizesONIOMfunction WiththeONIOMfunctionofGaussian09,transitionstatestructureofthereactionwhichisinthemidstofresearchingwasoptimized.Becausecompletelythecouplingithasdonetherepetitiontechniqueofmacroandmicrowithstructuraloptimization,thesecondarycouplingofQMlayerofMMinsidelayersectionisincludedexplicitly.Youverifiedthetransitionstatestructurewhichisoptimized,withfrequencycalculation.Inorderand,tocalculatereactionpath,itmadethestartingstructureofIRC.Plottingtheresultofbeingobtainedbycalculationisshownontheleft. ThestructurefromIRCwhichitcalculated Theroughsketch,usingGaussView5,drewupthemiddleofIRCanimationasthestillpicture.Thepointinregardtoenergyplottingwhichcorrespondstothesestructuresisshown,intheupperfigurewiththeasterisk(fromthelefttheright).Centralstructureistransitionstate.Thenearbyhydrogenatomofthesulphuratomwhichshowswithyellow,itkeepsspreadingwithreactionsutraroadsurfaceyouunderstand. Researchofexcitationstateinvaporphaseandsolvent ExcitationstatesystemandinordertoresearchthereactionandtheprocessitisnewinGaussian09,manyfunctionsareincluded: • AnalyticaltimedependenceDFT(TD-DFT)slope • EOM-CCSDmethod • Statespecificsolvationexcitationanditislowtransitiontothelevel • Franck-CondonandHerzberg-Telleranalysis(FCHT) • CISin(equilibriumandnon-equilibrium)solventandcompletecorrespondenceofTD-DFTcalculation CalculatedvalueofQxbandofporphyrinandcomparisonofsurveyspectrum. Asforthesegraphs,itissomethingwhichcomparesthehighresolutionsemilinearabsorptionandemissionband.PlottingstrengthofcalculationandsurveyΩ(absorption)andissomethingwhichwithω3(radiation)isdivided.GroundstatewithDFTmethodexcitationstatestructuraloptimizationandfrequencycalculationweredonewithTD-DFTmethodmakinguseofPBE1PBEfunction(generallyknownPBE0).ElectrontransitionstrengthwithvibrationalanalysistotransitionstateusedFranck-CondonHerzberg-Tellermethodfromgroundstate.TheseallfunctionsaremountedonGaussian09.Applying0.95,ithasshortenedthefrequencyaxisofthespectrumwhichitcalculated.Concerningmoredetailedcalculationcontents,pleasereadtheliteraturebelow: F.SantoroandA.LamiandR.ImprotaandV.Baroneand J.Chem.Phys. 128 (2008)224311. OtherAdvancedCapability LikebelowAdvancedCapabilityisintroducedintoGaussian09,toinadditionto: • Solvationfunctionalsubstantialstrengthening: WiththeexcitationstatesystemwhichyouarementionedabovenewfunctionismountedinSCRFinadditiontofunction.Withtypecontinualplanesurfaceelectriccharge,continuity,smoothcharacteristicandstrongcharacteristicofthereactionplaceareguaranteed.Inaddition,alsocontinuityofthedifferentialregardingthepositionandtheexternalperturbationplaceoftheatomisguaranteed.Asaresult,(possibleatthenumberofstepswhicharenotdifferentfromvaporphase)structuraloptimizationandtheaccuratefrequencycalculationwhoseathighspeedinthesolventreliabilityishigherbecome. • TheanalyticalslopewhichisbyBruecknerDoubles(BD)method • Additionalspectrumestimatefunction: TheanalyticalprimarysuperpolarizabilitywhichisbyDFTnumericalsecondarysuperpolarizability,analyticalstaticanddynamicRamanstrengthandanalyticaldynamicROAstrength,improvementnonharmonyfrequencycalculation. • Populationanalysisofindividualtrack • Itwasbasedonthefragment,firststageguessandpopulationanalysis • Improvementofoperativity: Manycalculationtypes,reliabilitywellrecalculatepossibly.Retainingandreadingthelayeroffixing,fragmentdefinitionandONIOMoftheatomwiththefragmentdefinitionandtypeinthemoleculeandtheselectionandtherearrangingofthestandardvibrationwhichintheresidueandthefrequencycalculationisobserved,theretentionandthereadingandthestandardvibrationofpost-SCFstrengthareincludedinthese. • TheAdvancedCapabilityofmanyDFT: Longdistancerevision,empiricaldispersionanddoublehybridfunctional • Theprogramsubstantialspeedimprovementhasdoneeverywhere.Structuraloptimizationofthebigmoleculeaccelerates,frequencycalculationisparalleland16times,intheIRCcalculation3times,improvementof2timeshasdoneintheangleofrotationcalculation.   HyperChem化學分子軟體 HyperChem是複雜分子模型的建立環境軟體，它以品質、彈性和容易使用著稱。

HyperChem以3D的圖形和動畫來顯示量子化學的計算、分子力學和力學等。

特價0元原價0元 HyperProtein蛋白質序列與結構綜合分析軟體 HyperProtein蛋白質序列與結構綜合分析軟體，專注於電腦科學相關的蛋白質序列研究分析，HyperProtein不僅能夠對1D蛋白質序列進行分析，同時也可以對序列的結果3D蛋白質結構進行分析 特價0元原價0元 HSCChemistry9 Outotec'sChemicalReactionandEquilibriumSoftwareHSCChemistryistheworld'sfavoritethermochemicalsoftwarewithaversatileflowsheetsimulationmodule.HSCisdesignedforvariouskindsofchemicalreactionsandequilibriacalculationsaswellasprocesssimulation. 特價0元原價0元 立即來電 加入好友