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saradzj銀蟲 (小有名氣)
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[交流]
【求助】BSSE計(jì)算出錯(cuò) 已有3人參與
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計(jì)算BSSE時(shí)出錯(cuò)，出錯(cuò)提示： Atoms in 1 layers/fragments were specified but there should be 2. Error termination via Lnk1e in C:\G03W\l101.exe at Wed Sep 29 11:13:29 2010. 輸入文件如下： %Chk=SB3LYP.chk %mem=200mb %rwf=d:\1,1gb,d:\2,1gb,d:\3,1gb,d:\4,1gb,d:\5,1gb,d:\6,1gb,d:\7,1gb #p RB3LYP/6-31G counterpoise=2 s bsse 0 1 C 0 0.801295 -0.010523 0.864356 C 0 0.801295 1.379536 0.864356 C 0 2.007906 2.070257 0.864356 C 0 3.211718 1.377625 0.897499 C 0 3.213002 -0.017532 0.908515 C 0 2.002512 -0.710466 0.874214 C 0 4.513105 -0.789634 0.936440 C 0 5.234451 -0.540830 -0.398798 O 0 4.780318 -1.344917 -1.395978 C 0 5.206665 -1.101471 -2.717722 O 0 5.323166 -0.471087 2.036059 O 0 6.105927 0.277509 -0.622883 H 0 -0.158089 -0.560665 0.851911 H 0 -0.149587 1.936012 0.852722 H 0 2.017018 3.174679 0.806696 H 0 4.156362 1.936033 0.887186 H 0 1.991967 -1.814567 0.842040 H 0 4.329822 -1.885895 1.104905 H 0 4.678847 -1.890174 -3.274366 H 0 6.290264 -1.206638 -2.832189 H 0 4.886543 -0.107303 -3.073539 H 0 5.580237 0.440982 1.961021 C 0 2.337127 -0.328367 -5.916906 C 0 3.628295 0.540942 -6.020948 C 0 3.699363 1.615245 -4.896874 C 0 2.344710 2.385934 -4.785525 C 0 1.169448 1.376043 -4.707191 C 0 -0.251931 1.980223 -4.722135 O 0 4.734053 -0.352635 -5.931157 O 0 4.665395 2.606851 -5.259844 O 0 2.310963 3.117058 -3.553680 O 0 1.194205 0.477298 -5.817493 O 0 -0.759331 2.358950 -5.982447 C 0 1.089396 -4.744028 -3.193044 C 0 2.265240 -4.840197 -4.205634 C 0 2.838192 -3.456205 -4.593907 C 0 1.710331 -2.417201 -4.877466 C 0 0.572724 -2.475442 -3.818339 C 0 -0.725584 -1.716398 -4.195470 O 0 3.332105 -5.599530 -3.637199 O 0 3.536606 -3.595478 -5.838669 O 0 2.334236 -1.131233 -4.758451 O 0 0.122891 -3.809028 -3.570508 O 0 -1.478041 -2.297275 -5.238757 C 0 0.395700 -5.160782 1.946548 C 0 1.919927 -5.243790 1.646393 C 0 2.233537 -4.586032 0.284981 C 0 1.354047 -5.228817 -0.830737 C 0 -0.132258 -5.422841 -0.405746 C 0 -0.891102 -6.508554 -1.213278 O 0 2.727225 -4.859965 2.741034 O 0 3.615530 -4.616149 -0.039808 O 0 1.449708 -4.292562 -1.906996 O 0 -0.344383 -5.809572 0.950938 O 0 -0.529567 -7.843440 -0.927751 C 0 -2.781598 -1.472661 4.042615 C 0 -2.272133 -2.711916 4.837590 C 0 -0.963754 -3.238270 4.199101 C 0 -1.271866 -3.590880 2.708150 C 0 -1.956429 -2.398072 1.972466 C 0 -2.612612 -2.875021 0.654095 O 0 -2.307532 -2.562013 6.239939 O 0 -0.593940 -4.457626 4.848156 O 0 -0.046294 -3.816861 2.000764 O 0 -3.034979 -1.814017 2.708922 O 0 -3.216926 -1.833348 -0.083226 C 0 -1.775989 3.672521 4.161781 C 0 -0.710515 2.910076 5.005159 C 0 -0.611803 1.450767 4.501344 C 0 -2.020709 0.783430 4.612655 C 0 -3.150088 1.675218 4.013076 C 0 -4.535730 1.312708 4.613643 O 0 -5.623930 1.593600 3.761718 O 0 0.518762 3.581784 5.170117 O 0 0.295518 0.774574 5.374786 O 0 -1.858310 -0.422321 3.865990 O 0 -3.032272 3.070368 4.300045 C 0 -1.383267 5.799223 -0.646147 C 0 -1.668919 6.683616 0.603467 C 0 -1.227697 5.905382 1.861896 C 0 -2.070315 4.594998 1.933572 C 0 -2.156046 3.841808 0.569420 C 0 -3.438505 2.976997 0.475706 O 0 -1.255308 8.025542 0.473238 O 0 -1.535825 6.670120 3.030985 O 0 -1.414724 3.653451 2.794333 O 0 -2.159259 4.635069 -0.620362 O 0 -4.648808 3.671913 0.682066 C 0 2.686086 4.475335 -3.637148 C 0 3.259818 4.993515 -2.288164 C 0 2.184780 5.112967 -1.180583 C 0 0.836424 5.716923 -1.686908 C 0 0.452798 5.240293 -3.113277 C 0 -0.589058 6.146717 -3.817792 O 0 4.255171 4.086773 -1.814724 O 0 2.754297 6.019939 -0.223905 O 0 -0.093594 5.232218 -0.713353 O 0 1.549649 5.199713 -4.025773 O 0 -0.332473 7.532539 -3.758117 C 0 5.725256 -0.187385 -6.911875 C 0 5.942171 2.440483 -4.699528 C 0 -0.270649 3.566092 -6.508230 C 0 3.318554 -6.962900 -3.970117 C 0 4.926906 -3.750507 -5.730630 C 0 -1.155415 -1.868362 -6.537613 C 0 2.966488 -3.492700 2.957466 C 0 4.192967 -5.885669 -0.221233 C 0 0.528843 -8.369488 -1.684704 C 0 -1.351906 -1.750566 6.870565 C 0 0.547399 -4.373889 5.661099 C 0 -2.336312 -1.045930 -0.843669 C 0 -5.612180 0.890539 2.542807 C 0 1.320001 3.808119 4.039036 C 0 1.213209 -0.077179 4.740451 C 0 0.113227 8.328089 0.535695 C 0 -0.412455 7.088676 3.762393 C 0 -5.188735 4.334373 -0.433654 C 0 5.571366 4.568023 -1.887939 C 0 2.579151 5.663307 1.119722 C 0 0.539700 8.042776 -4.735482 H 0 2.151890 -0.904006 -6.855030 H 0 3.598745 1.056861 -7.014305 H 0 3.960355 1.121405 -3.918140 H 0 2.201833 3.060999 -5.673211 H 0 1.266405 0.804207 -3.747210 H 0 -0.323262 2.808729 -3.984815 H 0 -0.968419 1.176718 -4.443257 H 0 0.508525 -5.702184 -3.185852 H 0 1.865249 -5.337419 -5.126848 H 0 3.517355 -3.069038 -3.782359 H 0 1.278216 -2.575510 -5.904003 H 0 0.948399 -2.030611 -2.862199 H 0 -0.524956 -0.635459 -4.374971 H 0 -1.442817 -1.779681 -3.346637 H 0 0.127510 -5.751023 2.855116 H 0 2.186478 -6.330563 1.614375 H 0 2.077940 -3.473313 0.336306 H 0 1.813536 -6.214569 -1.130165 H 0 -0.671345 -4.448885 -0.562095 H 0 -0.832286 -6.287546 -2.300122 H 0 -1.958626 -6.510858 -0.924835 H 0 -3.782162 -1.142581 4.414855 H 0 -3.061652 -3.502882 4.754152 H 0 -0.147681 -2.464343 4.251706 H 0 -1.935606 -4.490596 2.663663 H 0 -1.194805 -1.599149 1.756281 H 0 -3.471424 -3.543053 0.844738 H 0 -1.867774 -3.424966 0.039762 H 0 -1.962976 4.700634 4.551499 H 0 -1.044470 2.921235 6.072915 H 0 -0.253397 1.424271 3.437282 H 0 -2.243310 0.544229 5.686699 H 0 -3.174308 1.562272 2.889558 H 0 -4.784485 1.924470 5.499872 H 0 -4.570054 0.247117 4.922792 H 0 -1.708045 6.303520 -1.589446 H 0 -2.773787 6.865959 0.642188 H 0 -0.129976 5.664008 1.803568 H 0 -3.098560 4.833728 2.305654 H 0 -1.272912 3.151866 0.470538 H 0 -3.471216 2.239843 1.314424 H 0 -3.452686 2.409893 -0.476726 H 0 3.391642 4.689114 -4.475475 H 0 3.690434 6.007786 -2.494726 H 0 2.004361 4.099374 -0.716893 H 0 0.875975 6.838452 -1.649046 H 0 0.015154 4.205661 -3.055717 H 0 -1.561072 6.084330 -3.288392 H 0 -0.744926 5.798240 -4.864773 H 0 6.322786 -1.097313 -6.800824 H 0 6.341065 0.698798 -6.696114 H 0 5.323797 -0.123580 -7.929882 H 0 6.419370 3.406737 -4.887479 H 0 6.494694 1.643283 -5.219378 H 0 5.919784 2.237146 -3.620425 H 0 -0.746321 3.620433 -7.489996 H 0 0.824753 3.564452 -6.616267 H 0 -0.568739 4.431843 -5.894359 H 0 2.388153 -7.456230 -3.657302 H 0 4.160563 -7.359733 -3.396217 H 0 3.478620 -7.128146 -5.041995 H 0 5.248560 -3.779878 -6.775278 H 0 5.199540 -4.684342 -5.225801 H 0 5.404084 -2.903771 -5.219042 H 0 -1.885278 -2.392181 -7.159215 H 0 -0.134774 -2.164589 -6.825916 H 0 -1.263121 -0.783085 -6.656141 H 0 3.590440 -3.046472 2.165138 H 0 3.522921 -3.502600 3.899537 H 0 2.046962 -2.902233 3.072301 H 0 4.369768 -6.389249 0.736070 H 0 5.144182 -5.656507 -0.707303 H 0 3.582561 -6.535358 -0.870069 H 0 0.564082 -9.415207 -1.370399 H 0 1.488144 -7.877015 -1.457488 H 0 0.344558 -8.306027 -2.765630 H 0 -0.317680 -2.038733 6.626806 H 0 -1.547880 -1.937841 7.929882 H 0 -1.504131 -0.685279 6.645263 H 0 0.588315 -5.362215 6.125059 H 0 0.455440 -3.593937 6.432849 H 0 1.455161 -4.194073 5.070436 H 0 -1.946851 -1.597996 -1.715010 H 0 -1.488975 -0.656875 -0.255870 H 0 -2.964843 -0.216125 -1.178675 H 0 -6.494694 1.269336 2.023744 H 0 -5.688246 -0.192703 2.693651 H 0 -4.698609 1.119759 1.961870 H 0 1.303426 2.999740 3.294510 H 0 2.325078 3.908750 4.457715 H 0 1.021352 4.756531 3.562555 H 0 1.883012 -0.360549 5.556893 H 0 1.778476 0.423575 3.943982 H 0 0.725741 -0.978706 4.331351 H 0 0.686630 7.862241 -0.279052 H 0 0.559057 8.055888 1.505227 H 0 0.117710 9.415207 0.419583 H 0 0.215770 6.239482 4.079072 H 0 -0.852695 7.584134 4.630325 H 0 0.204291 7.797720 3.188443 H 0 -5.255302 3.688722 -1.317463 H 0 -4.622879 5.239180 -0.684433 H 0 -6.190942 4.606652 -0.092022 H 0 6.154182 3.728431 -1.497880 H 0 5.724736 5.458308 -1.267219 H 0 5.873360 4.783272 -2.921082 H 0 2.859659 4.618386 1.329751 H 0 1.538069 5.822126 1.448380 H 0 3.245456 6.348891 1.648879 H 0 0.217383 7.790668 -5.752839 H 0 1.570422 7.702843 -4.585179 H 0 0.475472 9.122640 -4.578569 我從出錯(cuò)的提示看出好像是因?yàn)闆]有把原子標(biāo)注清楚是屬于哪一個(gè)分子的，可是我不知道應(yīng)該怎么標(biāo)清楚，所以還請(qǐng)高手可以指點(diǎn)一下，謝謝！ |
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saradzj
銀蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 440.7
- 散金: 41
- 帖子: 65
- 在線: 22.2小時(shí)
- 蟲號(hào): 749075
- 注冊(cè): 2009-04-15
- 性別: MM
- 專業(yè): 藥物分析學(xué)
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你好，謝謝你的回復(fù)，自己對(duì)這個(gè)方面比較菜，出錯(cuò)的這句話是看懂了，自旋度有問題，可是弄了好幾天了還是沒有弄對(duì)，也沒搞清楚到底問題出在哪里，下面是我的輸入文件，麻煩你幫我看下，謝謝！ %Chk=SB3LYPbsse.chk %mem=200mb %rwf=d:\1,1gb,d:\2,1gb,d:\3,1gb,d:\4,1gb,d:\5,1gb,d:\6,1gb,d:\7,1gb #p RB3LYP/6-31G counterpoise=2 s bsse 0 1 0 1 0 1 C 0 0.801295 -0.010523 0.864356 1 C 0 0.801295 1.379536 0.864356 1 C 0 2.007906 2.070257 0.864356 1 C 0 3.211718 1.377625 0.897499 1 C 0 3.213002 -0.017532 0.908515 1 C 0 2.002512 -0.710466 0.874214 1 C 0 4.513105 -0.789634 0.936440 1 C 0 5.234451 -0.540830 -0.398798 1 O 0 4.780318 -1.344917 -1.395978 1 C 0 5.206665 -1.101471 -2.717722 1 O 0 5.323166 -0.471087 2.036059 1 O 0 6.105927 0.277509 -0.622883 1 H 0 -0.158089 -0.560665 0.851911 1 H 0 -0.149587 1.936012 0.852722 1 H 0 2.017018 3.174679 0.806696 1 H 0 4.156362 1.936033 0.887186 1 H 0 1.991967 -1.814567 0.842040 1 H 0 4.329822 -1.885895 1.104905 1 H 0 4.678847 -1.890174 -3.274366 1 H 0 6.290264 -1.206638 -2.832189 1 H 0 4.886543 -0.107303 -3.073539 1 H 0 5.580237 0.440982 1.961021 1 C 0 2.337127 -0.328367 -5.916906 2 C 0 3.628295 0.540942 -6.020948 2 C 0 3.699363 1.615245 -4.896874 2 C 0 2.344710 2.385934 -4.785525 2 C 0 1.169448 1.376043 -4.707191 2 C 0 -0.251931 1.980223 -4.722135 2 O 0 4.734053 -0.352635 -5.931157 2 O 0 4.665395 2.606851 -5.259844 2 O 0 2.310963 3.117058 -3.553680 2 O 0 1.194205 0.477298 -5.817493 2 O 0 -0.759331 2.358950 -5.982447 2 C 0 1.089396 -4.744028 -3.193044 2 C 0 2.265240 -4.840197 -4.205634 2 C 0 2.838192 -3.456205 -4.593907 2 C 0 1.710331 -2.417201 -4.877466 2 C 0 0.572724 -2.475442 -3.818339 2 C 0 -0.725584 -1.716398 -4.195470 2 O 0 3.332105 -5.599530 -3.637199 2 O 0 3.536606 -3.595478 -5.838669 2 O 0 2.334236 -1.131233 -4.758451 2 O 0 0.122891 -3.809028 -3.570508 2 O 0 -1.478041 -2.297275 -5.238757 2 C 0 0.395700 -5.160782 1.946548 2 C 0 1.919927 -5.243790 1.646393 2 C 0 2.233537 -4.586032 0.284981 2 C 0 1.354047 -5.228817 -0.830737 2 C 0 -0.132258 -5.422841 -0.405746 2 C 0 -0.891102 -6.508554 -1.213278 2 O 0 2.727225 -4.859965 2.741034 2 O 0 3.615530 -4.616149 -0.039808 2 O 0 1.449708 -4.292562 -1.906996 2 O 0 -0.344383 -5.809572 0.950938 2 O 0 -0.529567 -7.843440 -0.927751 2 C 0 -2.781598 -1.472661 4.042615 2 C 0 -2.272133 -2.711916 4.837590 2 C 0 -0.963754 -3.238270 4.199101 2 C 0 -1.271866 -3.590880 2.708150 2 C 0 -1.956429 -2.398072 1.972466 2 C 0 -2.612612 -2.875021 0.654095 2 O 0 -2.307532 -2.562013 6.239939 2 O 0 -0.593940 -4.457626 4.848156 2 O 0 -0.046294 -3.816861 2.000764 2 O 0 -3.034979 -1.814017 2.708922 2 O 0 -3.216926 -1.833348 -0.083226 2 C 0 -1.775989 3.672521 4.161781 2 C 0 -0.710515 2.910076 5.005159 2 C 0 -0.611803 1.450767 4.501344 2 C 0 -2.020709 0.783430 4.612655 2 C 0 -3.150088 1.675218 4.013076 2 C 0 -4.535730 1.312708 4.613643 2 O 0 -5.623930 1.593600 3.761718 2 O 0 0.518762 3.581784 5.170117 2 O 0 0.295518 0.774574 5.374786 2 O 0 -1.858310 -0.422321 3.865990 2 O 0 -3.032272 3.070368 4.300045 2 C 0 -1.383267 5.799223 -0.646147 2 C 0 -1.668919 6.683616 0.603467 2 C 0 -1.227697 5.905382 1.861896 2 C 0 -2.070315 4.594998 1.933572 2 C 0 -2.156046 3.841808 0.569420 2 C 0 -3.438505 2.976997 0.475706 2 O 0 -1.255308 8.025542 0.473238 2 O 0 -1.535825 6.670120 3.030985 2 O 0 -1.414724 3.653451 2.794333 2 O 0 -2.159259 4.635069 -0.620362 2 O 0 -4.648808 3.671913 0.682066 2 C 0 2.686086 4.475335 -3.637148 2 C 0 3.259818 4.993515 -2.288164 2 C 0 2.184780 5.112967 -1.180583 2 C 0 0.836424 5.716923 -1.686908 2 C 0 0.452798 5.240293 -3.113277 2 C 0 -0.589058 6.146717 -3.817792 2 O 0 4.255171 4.086773 -1.814724 2 O 0 2.754297 6.019939 -0.223905 2 O 0 -0.093594 5.232218 -0.713353 2 O 0 1.549649 5.199713 -4.025773 2 O 0 -0.332473 7.532539 -3.758117 2 C 0 5.725256 -0.187385 -6.911875 2 C 0 5.942171 2.440483 -4.699528 2 C 0 -0.270649 3.566092 -6.508230 2 C 0 3.318554 -6.962900 -3.970117 2 C 0 4.926906 -3.750507 -5.730630 2 C 0 -1.155415 -1.868362 -6.537613 2 C 0 2.966488 -3.492700 2.957466 2 C 0 4.192967 -5.885669 -0.221233 2 C 0 0.528843 -8.369488 -1.684704 2 C 0 -1.351906 -1.750566 6.870565 2 C 0 0.547399 -4.373889 5.661099 2 C 0 -2.336312 -1.045930 -0.843669 2 C 0 -5.612180 0.890539 2.542807 2 C 0 1.320001 3.808119 4.039036 2 C 0 1.213209 -0.077179 4.740451 2 C 0 0.113227 8.328089 0.535695 2 C 0 -0.412455 7.088676 3.762393 2 C 0 -5.188735 4.334373 -0.433654 2 C 0 5.571366 4.568023 -1.887939 2 C 0 2.579151 5.663307 1.119722 2 C 0 0.539700 8.042776 -4.735482 2 H 0 2.151890 -0.904006 -6.855030 2 H 0 3.598745 1.056861 -7.014305 2 H 0 3.960355 1.121405 -3.918140 2 H 0 2.201833 3.060999 -5.673211 2 H 0 1.266405 0.804207 -3.747210 2 H 0 -0.323262 2.808729 -3.984815 2 H 0 -0.968419 1.176718 -4.443257 2 H 0 0.508525 -5.702184 -3.185852 2 H 0 1.865249 -5.337419 -5.126848 2 H 0 3.517355 -3.069038 -3.782359 2 H 0 1.278216 -2.575510 -5.904003 2 H 0 0.948399 -2.030611 -2.862199 2 H 0 -0.524956 -0.635459 -4.374971 2 H 0 -1.442817 -1.779681 -3.346637 2 H 0 0.127510 -5.751023 2.855116 2 H 0 2.186478 -6.330563 1.614375 2 H 0 2.077940 -3.473313 0.336306 2 H 0 1.813536 -6.214569 -1.130165 2 H 0 -0.671345 -4.448885 -0.562095 2 H 0 -0.832286 -6.287546 -2.300122 2 H 0 -1.958626 -6.510858 -0.924835 2 H 0 -3.782162 -1.142581 4.414855 2 H 0 -3.061652 -3.502882 4.754152 2 H 0 -0.147681 -2.464343 4.251706 2 H 0 -1.935606 -4.490596 2.663663 2 H 0 -1.194805 -1.599149 1.756281 2 H 0 -3.471424 -3.543053 0.844738 2 H 0 -1.867774 -3.424966 0.039762 2 H 0 -1.962976 4.700634 4.551499 2 H 0 -1.044470 2.921235 6.072915 2 H 0 -0.253397 1.424271 3.437282 2 H 0 -2.243310 0.544229 5.686699 2 H 0 -3.174308 1.562272 2.889558 2 H 0 -4.784485 1.924470 5.499872 2 H 0 -4.570054 0.247117 4.922792 2 H 0 -1.708045 6.303520 -1.589446 2 H 0 -2.773787 6.865959 0.642188 2 H 0 -0.129976 5.664008 1.803568 2 H 0 -3.098560 4.833728 2.305654 2 H 0 -1.272912 3.151866 0.470538 2 H 0 -3.471216 2.239843 1.314424 2 H 0 -3.452686 2.409893 -0.476726 2 H 0 3.391642 4.689114 -4.475475 2 H 0 3.690434 6.007786 -2.494726 2 H 0 2.004361 4.099374 -0.716893 2 H 0 0.875975 6.838452 -1.649046 2 H 0 0.015154 4.205661 -3.055717 2 H 0 -1.561072 6.084330 -3.288392 2 H 0 -0.744926 5.798240 -4.864773 2 H 0 6.322786 -1.097313 -6.800824 2 H 0 6.341065 0.698798 -6.696114 2 H 0 5.323797 -0.123580 -7.929882 2 H 0 6.419370 3.406737 -4.887479 2 H 0 6.494694 1.643283 -5.219378 2 H 0 5.919784 2.237146 -3.620425 2 H 0 -0.746321 3.620433 -7.489996 2 H 0 0.824753 3.564452 -6.616267 2 H 0 -0.568739 4.431843 -5.894359 2 H 0 2.388153 -7.456230 -3.657302 2 H 0 4.160563 -7.359733 -3.396217 2 H 0 3.478620 -7.128146 -5.041995 2 H 0 5.248560 -3.779878 -6.775278 2 H 0 5.199540 -4.684342 -5.225801 2 H 0 5.404084 -2.903771 -5.219042 2 H 0 -1.885278 -2.392181 -7.159215 2 H 0 -0.134774 -2.164589 -6.825916 2 H 0 -1.263121 -0.783085 -6.656141 2 H 0 3.590440 -3.046472 2.165138 2 H 0 3.522921 -3.502600 3.899537 2 H 0 2.046962 -2.902233 3.072301 2 H 0 4.369768 -6.389249 0.736070 2 H 0 5.144182 -5.656507 -0.707303 2 H 0 3.582561 -6.535358 -0.870069 2 H 0 0.564082 -9.415207 -1.370399 2 H 0 1.488144 -7.877015 -1.457488 2 H 0 0.344558 -8.306027 -2.765630 2 H 0 -0.317680 -2.038733 6.626806 2 H 0 -1.547880 -1.937841 7.929882 2 H 0 -1.504131 -0.685279 6.645263 2 H 0 0.588315 -5.362215 6.125059 2 H 0 0.455440 -3.593937 6.432849 2 H 0 1.455161 -4.194073 5.070436 2 H 0 -1.946851 -1.597996 -1.715010 2 H 0 -1.488975 -0.656875 -0.255870 2 H 0 -2.964843 -0.216125 -1.178675 2 H 0 -6.494694 1.269336 2.023744 2 H 0 -5.688246 -0.192703 2.693651 2 H 0 -4.698609 1.119759 1.961870 2 H 0 1.303426 2.999740 3.294510 2 H 0 2.325078 3.908750 4.457715 2 H 0 1.021352 4.756531 3.562555 2 H 0 1.883012 -0.360549 5.556893 2 H 0 1.778476 0.423575 3.943982 2 H 0 0.725741 -0.978706 4.331351 2 H 0 0.686630 7.862241 -0.279052 2 H 0 0.559057 8.055888 1.505227 2 H 0 0.117710 9.415207 0.419583 2 H 0 0.215770 6.239482 4.079072 2 H 0 -0.852695 7.584134 4.630325 2 H 0 0.204291 7.797720 3.188443 2 H 0 -5.255302 3.688722 -1.317463 2 H 0 -4.622879 5.239180 -0.684433 2 H 0 -6.190942 4.606652 -0.092022 2 H 0 6.154182 3.728431 -1.497880 2 H 0 5.724736 5.458308 -1.267219 2 H 0 5.873360 4.783272 -2.921082 2 H 0 2.859659 4.618386 1.329751 2 H 0 1.538069 5.822126 1.448380 2 H 0 3.245456 6.348891 1.648879 2 H 0 0.217383 7.790668 -5.752839 2 H 0 1.570422 7.702843 -4.585179 2 H 0 0.475472 9.122640 -4.578569 2 謝謝！ |
9樓2010-10-08 14:09:48
manson1998
金蟲 (著名寫手)
OLED達(dá)人
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★ ★
saradzj(金幣+1):謝謝參與
saradzj(金幣+5): 2010-09-30 09:43:07
heyo_123(金幣+1):鼓勵(lì)交流�。� 2010-09-30 09:47:55
saradzj(金幣+1):謝謝參與
saradzj(金幣+5): 2010-09-30 09:43:07
heyo_123(金幣+1):鼓勵(lì)交流�。� 2010-09-30 09:47:55
|
0 2 0 1 0 2 C 0.000000 1.600184 0.000000 1 C 0.000000 0.960265 0.000000 1 N 0.208401 3.031919 0.000000 2 O 1.164068 3.666273 0.000000 2 0 2 0 1 0 2分別代表總體系電荷和多重度，片段一的電荷和多重度，片段二的電荷和多重度。 分子坐標(biāo)后的1和2是定義的片段 參看http://www.gaoyang168.com/bbs/viewthread.php?tid=1221421 |
2樓2010-09-29 12:44:01
saradzj
銀蟲 (小有名氣)
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BSSE錯(cuò)誤
|
謝謝，我按照上面的方法改了輸入文件，是可以了，不過算了四個(gè)多小時(shí)后又出錯(cuò)了，不過是另外一個(gè)錯(cuò)誤，麻煩你可不可以幫我看下，這個(gè)錯(cuò)誤是什么原因?qū)е碌�，�?yīng)該怎樣修改輸入文件，謝謝！ 輸出文件最后幾行如下： Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3593 Y= -11.2138 Z= 5.5254 Tot= 13.6015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -642.4822 YY= -645.6191 ZZ= -691.8276 XY= -0.5131 XZ= 16.8156 YZ= 4.4412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4941 YY= 14.3572 ZZ= -31.8513 XY= -0.5131 XZ= 16.8156 YZ= 4.4412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -782.1177 YYY= -642.4474 ZZZ= 27.7624 XYY= -48.5481 XXY= -294.9129 XXZ= 168.9530 XZZ= 93.7709 YZZ= -112.7917 YYZ= 190.7298 XYZ= 22.2309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-66680.3184 YYYY=-59499.5551 ZZZZ=-21238.9823 XXXY= 255.5318 XXXZ= 1002.2809 YYYX= 682.3912 YYYZ= 327.1251 ZZZX= -36.1265 ZZZY= -164.3496 XXYY=-22026.1983 XXZZ=-15078.9929 YYZZ=-13520.2756 XXYZ= 190.0700 YYXZ= -169.5530 ZZXY= -330.0093 N-N= 2.993693357755D+04 E-N=-7.314484654457D+04 KE= 5.646384557010D+03 Leave Link 601 at Wed Sep 29 18:15:37 2010, MaxMem= 26214400 cpu: 7.0 (Enter C:\G03W\l122.exe) Counterpoise: doing DCBS calculation for fragment 1 NewBq=T Leave Link 122 at Wed Sep 29 18:15:38 2010, MaxMem= 26214400 cpu: 0.0 (Enter C:\G03W\l301.exe) Basis read from rwf: (6D, 7F) No pseudopotential information found on rwf file. The combination of multiplicity 1 and 89 electrons is impossible. Error termination via Lnk1e in C:\G03W\l301.exe at Wed Sep 29 18:15:39 2010. Job cpu time: 0 days 4 hours 24 minutes 8.0 seconds. File lengths (MBytes): RWF= 2643 Int= 0 D2E= 0 Chk= 36 Scr= 1 十分感謝！ |
3樓2010-09-30 09:49:40
manson1998
金蟲 (著名寫手)
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4樓2010-09-30 10:05:44
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