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HPLC2008木蟲(chóng) (正式寫(xiě)手)
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[求助]
計(jì)算ECD出錯(cuò),求高手指點(diǎn)! 已有3人參與
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本人菜鳥(niǎo),想用gaussian 09計(jì)算ECD幫助確定構(gòu)型結(jié)果出錯(cuò),求指點(diǎn) input ***************************************** %chk=/home/zjc/input/3622.chk %nprocshared=8 Will use up to 8 processors via shared memory. %mem=5000MB ------------------------------------------------------------- #p B3LYP/6-31g*/gen pseudo=read td(direct nstates=100) nosymm ------------------------------------------------------------- 錯(cuò)誤: rnie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== EOF while reading ECP pointer card. Error termination via Lnk1e in /home/zjc/g09/l301.exe at Mon Sep 14 20:33:37 2015. 錯(cuò)誤2: ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== WANTED AN INTEGER AS INPUT. FOUND A FLOATING POINT NUMBER AS INPUT. 1 2 1.0 6 1.0 60 1.0 67 1.0 ? Error termination via Lnk1e in /home/zjc/g09/l301.exe at Mon Sep 14 20:25:41 2015 |
木蟲(chóng) (著名寫(xiě)手)

鐵桿木蟲(chóng) (著名寫(xiě)手)
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你的輸入文件有問(wèn)題,再仔細(xì)看看 它要整型數(shù)據(jù),你給了個(gè)實(shí)型 發(fā)自小木蟲(chóng)Android客戶(hù)端 |
木蟲(chóng) (正式寫(xiě)手)
鐵桿木蟲(chóng) (著名寫(xiě)手)
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