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[求助]
高斯計算出錯,如何看錯在哪兒
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我的輸入文件是: %nproc=4 %mem=2000MB # b3lyp/6-31g(d,p) opt optcyc=200 scfcyc=400 freq 3c 0 1 C -0.03916449 2.04960832 0.00000000 C 1.15583551 2.04960832 0.00000000 C -1.57916449 2.04960832 0.00000000 H -1.93583135 1.04141725 - 0.03520681 C -2.09249737 2.81901177 - 1.23130325 H -3.16249737 2.81901078 - 1.23130387 H -1.73582979 2.34540675 - 2.12202573 O -1.61583126 4.16640757 - 1.18425020 H -2.16670604 4.72085636 - 1.74167599 Si -2.22583058 2.90829496 1.61495518 C -4.09495145 3.37830798 1.39342657 H -4.57020527 3.41206312 2.35149462 H -4.16842133 4.33744296 0.92485184 H -4.57713420 2.64465171 0.78174997 C -1.19084323 4.51407518 1.95240306 H -1.59535561 5.32519738 1.38376388 H -1.23296798 4.75313419 2.99450493 H -0.17336278 4.34955587 1.66505844 C -2.03836281 1.69118804 3.11399040 C -2.55442768 0.33219318 2.69065613 C -0.57209740 1.61337467 3.48315307 C -2.85097791 2.23294845 4.27091425 H -3.62900847 0.39936561 2.39532279 H -1.96931536 -0.05196129 1.82087701 H -2.46346210 -0.40004459 3.52877876 H -0.18941229 2.62227680 3.76975924 H -0.42142026 0.92022304 4.34557339 H 0.02685095 1.23762270 2.61912911 H -2.76963052 1.55808306 5.15686265 H -2.48341264 3.24579266 4.56331518 H -3.92740048 2.31329015 3.98571794 C 2.69583551 2.04960832 0.00000000 H 3.05250186 1.14144667 0.43923972 O 3.17250175 2.14808899 - 1.34461550 C 4.59021813 1.96199651 - 1.36332020 H 4.82566284 0.97952161 - 1.01088744 H 4.95205131 2.07835126 - 2.36353934 H 5.05374855 2.68887273 - 0.72952961 C 3.20916911 3.25062605 0.81587071 H 2.96643950 4.15884125 0.30486437 H 2.74703841 3.24990316 1.78092755 C 4.73697443 3.14553284 0.97824786 H 5.21743513 3.69547174 0.19618347 H 5.03150479 2.11825694 0.92480542 C 5.14937140 3.72744798 2.34313009 C 5.20659089 5.10971168 2.52353078 C 5.46558006 2.87266448 3.39902090 C 5.58059778 5.63698331 3.75938078 H 4.95798212 5.78333600 1.69066480 C 5.83876613 3.39993873 4.63559840 H 5.42036217 1.78320030 3.25706257 C 5.89645277 4.78185903 4.81589137 H 5.62632864 6.72648624 3.90146725 H 6.08762993 2.72573686 5.46806033 H 6.19126033 5.19782522 5.79024088 可是算上去直接就死掉了,不知道錯在哪兒了,請高手指點一下 錯誤顯示 Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 08-Mar-2012 ********************************************** %nproc=4 Will use up to 4 processors via shared memory. %mem=2000MB Default route: MaxDisk=2000MB ------------------------------------------------- # b3lyp/6-31g(d,p) opt optcyc=200 scfcyc=400 freq ------------------------------------------------- 1/6=200,14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,7=400,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=200,14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,7=400,38=5/2; 7//1,2,3,16; 1/6=200,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; 同時出現一個對話框 Severe ErrorMessage#2061 Can't lockblock for Addition Job list 剛開始算不會分析請高手指點一下 |
木蟲 (著名寫手)

木蟲 (著名寫手)

木蟲 (著名寫手)

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