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[求助]
gaussian計(jì)算溶液總是很快出錯(cuò) 已有1人參與
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輸出文件是這樣的,求高手幫忙。 ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 19-Nov-2015 ****************************************** %mem=1000MW %nprocshared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- # cbs-qb3 scrf=(solvent=water,cpcm,read,externaliteration,dovacuum) ge om=connectivity ---------------------------------------------------------------------- Only single-points with this SCRF method. Error termination via Lnk1e in /share/home/liuyongdong/lyd/gauss/g09/l1.exe at Thu Nov 19 08:00:05 2015. Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
木蟲 (著名寫手)
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%mem=1000MW %nprocshared=12 # cbs-qb3 scrf=(solvent=water,cpcm,read,externaliteration,dovacuum) geom=connectivity Title Card Required 0 1 N -1.11873200 -0.14210800 0.00002900 N 0.10781100 0.02446200 -0.00007800 N 1.23879700 0.00918900 0.00004200 H -1.59513300 0.75919600 0.00005100 1 2 2.0 4 1.0 2 3 3.0 3 4 radii=uaks |
新蟲 (正式寫手)

鐵桿木蟲 (著名寫手)
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