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xjrf1314木蟲 (初入文壇)
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[求助]
贗勢(shì)計(jì)算頻率的時(shí)候出現(xiàn)L301錯(cuò)誤
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輸入文件: %chk=/home/cxw/4-MPy 121025 1Au/a-opt-fre.chk #p freq=(raman,savenormalmodes) ub3lyp/gen geom=connectivity pseudo=read Title Card Required 0 1 N -4.14961700 -0.51963200 -0.53636400 C -3.50919800 -1.15773900 0.46876700 C -2.27208600 -0.74622900 0.96720500 C -1.66498900 0.37921300 0.40200300 C -2.31525600 1.04941900 -0.63831000 C -3.55171700 0.56780300 -1.07211300 S -0.07799800 1.03875700 1.09222300 Au 1.54351000 -0.16719300 -0.17933200 H -4.01331800 -2.02237700 0.87725900 H -1.79178900 -1.28376600 1.77075900 H -1.86832100 1.91951600 -1.09492400 H -4.08912800 1.05741300 -1.87217200 1 2 1.5 6 1.5 2 3 1.5 9 1.0 3 4 1.5 10 1.0 4 5 1.5 7 1.0 5 6 1.5 11 1.0 6 12 1.0 7 8 1.0 8 9 10 11 12 C H N S 0 6-311G+(d,p) **** Au 0 LANL2DZ **** Au 0 LANL2DZ 輸出文件(與L301有關(guān)的一部分): (Enter /home/cxw/Gaussian/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 2 3 4 5 6 9 10 11 12 1 7 6-311G+(d,p) **** Centers: 8 LANL2DZ **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 1 primitive shells out of 125 were deleted. ====================================================================================================== 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/cxw/Gaussian/g09/l301.exe at Sat Oct 26 20:43:40 2002. Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
計(jì)算菜鳥 |
至尊木蟲 (著名寫手)
我叫MT

木蟲 (初入文壇)
鐵桿木蟲 (正式寫手)
至尊木蟲 (著名寫手)
我叫MT
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%chk=a-opt-fre.chk #p freq=(raman,savenormalmodes) ub3lyp/genecp Title Card Required 0 1 N -4.14961700 -0.51963200 -0.53636400 C -3.50919800 -1.15773900 0.46876700 C -2.27208600 -0.74622900 0.96720500 C -1.66498900 0.37921300 0.40200300 C -2.31525600 1.04941900 -0.63831000 C -3.55171700 0.56780300 -1.07211300 S -0.07799800 1.03875700 1.09222300 Au 1.54351000 -0.16719300 -0.17933200 H -4.01331800 -2.02237700 0.87725900 H -1.79178900 -1.28376600 1.77075900 H -1.86832100 1.91951600 -1.09492400 H -4.08912800 1.05741300 -1.87217200 C H N S 0 6-311G+(d,p) **** Au 0 LANL2DZ **** Au 0 LANL2DZ |

木蟲 (小有名氣)
風(fēng)箏
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%chk=/home/cxw/4-MPy 121025 1Au/a-opt-fre.chk #p freq=(raman,savenormalmodes) ub3lyp/gen pseudo=read Title Card Required 0 1 N -4.14961700 -0.51963200 -0.53636400 C -3.50919800 -1.15773900 0.46876700 C -2.27208600 -0.74622900 0.96720500 C -1.66498900 0.37921300 0.40200300 C -2.31525600 1.04941900 -0.63831000 C -3.55171700 0.56780300 -1.07211300 S -0.07799800 1.03875700 1.09222300 Au 1.54351000 -0.16719300 -0.17933200 H -4.01331800 -2.02237700 0.87725900 H -1.79178900 -1.28376600 1.77075900 H -1.86832100 1.91951600 -1.09492400 H -4.08912800 1.05741300 -1.87217200 C H N S 0 6-311G+(d,p) **** Au 0 LANL2DZ **** Au 0 LANL2DZ |
木蟲 (初入文壇)
木蟲 (初入文壇)
木蟲 (初入文壇)
鐵桿木蟲 (正式寫手)
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