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雨晨田木金虫 (小有名气)
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[求助]
td做激发态优化出错
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输入文件如下 %Chk=/scratch/erbentri_tdopt_new.chk # TD(Root=1) b3lyp/6-31g(d) OPT erbentri_tdopt_new 0 1 C 0.68300500 -1.02799600 0.32060300 N -0.61833429 -1.19598189 0.24717140 C -1.35905944 -0.13563953 -0.05584666 N -0.82715300 1.16794900 -0.19981500 C 0.45703144 1.17944472 -0.00032893 N 1.31455728 0.22390294 0.30092399 C -4.95184433 -2.94426119 -1.51293285 C -4.42562968 -3.09878326 -2.79730756 C -3.34186001 -2.30561496 -3.18756361 C -2.79658878 -1.37029423 -2.31291747 C -3.32293934 -1.21434641 -1.01958893 C -4.40466303 -2.01964950 -0.62575474 C -3.56613420 0.50395120 0.73297339 C -3.16415953 0.75057552 2.05830751 C -3.94904892 1.53357196 2.90273149 C -5.15203486 2.08355400 2.45070320 C -5.55898147 1.83287744 1.13624691 C -4.77796178 1.05893168 0.28257928 N -2.75061945 -0.27239694 -0.12511977 C 5.17967035 -2.59975313 1.00718510 C 5.44380684 -1.73839191 2.07521294 C 4.39629356 -0.99852016 2.62880432 C 3.09983477 -1.11905757 2.13225308 C 2.83413028 -1.97572838 1.05244645 C 3.88937298 -2.71355036 0.49406892 C 1.02307308 -3.45959139 0.33055524 C 0.34914400 -3.80927402 -0.84691537 C -0.10529935 -5.11220880 -1.03300806 C 0.11536148 -6.08829631 -0.05726099 C 0.78920185 -5.74244624 1.11442950 C 1.23354555 -4.43561322 1.31405099 N 1.51622633 -2.13189942 0.53342751 C 0.15873845 5.84866056 -1.45322712 C -0.72402524 6.18995998 -0.42102882 C -0.99375851 5.26901762 0.60009345 C -0.39744196 4.01891118 0.60371004 C 0.50740451 3.66729768 -0.42940746 C 0.76943158 4.60533372 -1.46324669 C 2.44388363 2.33474231 -0.96299964 C 2.84563211 1.21691822 -1.73305684 C 4.13919415 1.15234415 -2.22779821 C 5.05792112 2.17528265 -1.96353144 C 4.67266499 3.27890027 -1.19153621 C 3.38219564 3.36345470 -0.69393756 N 1.14952091 2.43097902 -0.45867034 H -5.78762585 -3.56006127 -1.18958512 H -4.85004153 -3.82717454 -3.48265367 H -2.92679091 -2.40532988 -4.18779864 H -1.96375914 -0.74574129 -2.62128458 H -4.80550330 -1.91918595 0.37783157 H -2.24803007 0.29369072 2.42114888 H -3.62992397 1.69268624 3.93062938 H -5.76668806 2.68732709 3.11270071 H -6.49263500 2.25115293 0.76771583 H -5.09680374 0.87841695 -0.73901205 H 5.98270658 -3.18357037 0.56402609 H 6.45090767 -1.64841061 2.47334546 H 4.58437384 -0.33120385 3.46644206 H 2.28922600 -0.54944359 2.57199298 H 3.68746887 -3.37986893 -0.33898931 H 0.16566245 -3.05479166 -1.60341368 H -0.63573836 -5.36402434 -1.94747091 H -0.23961019 -7.10425246 -0.20750819 H 0.96134656 -6.48784973 1.88679404 H 1.74788996 -4.16551270 2.23092051 H 0.34921142 6.54603854 -2.26323752 H -1.20960517 7.16112480 -0.42001311 H -1.68491711 5.52375002 1.39662614 H -0.61795268 3.31469581 1.38957289 H 1.41299708 4.31818316 -2.28692231 H 2.13233937 0.43325678 -1.94504422 H 4.43635472 0.29729939 -2.82666634 H 6.07150022 2.10762847 -2.34684648 H 5.38944451 4.06080252 -0.96000189 H 3.09151186 4.18889822 -0.05370600 出错信息： Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 12 No map to state 2 No map to state 3 Iteration 3 Dimension 18 NMult 18 No map to state 1 You need to solve for more vectors in order to follow this state. Error termination via Lnk1e in /opt/g09/l914.exe at Fri Dec 30 21:05:25 2011. Job cpu time: 2 days 7 hours 33 minutes 43.9 seconds. File lengths (MBytes): RWF= 966 Int= 0 D2E= 0 Chk= 101 Scr= 1 有没有什么办法可以解决这个问题，求教:  |
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喻儿在线
金虫 (小有名气)
很不愿意努力但必须努力的大喵
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楼主，我也是用的和楼上的类似的方法优化,b3lyp/6-311g(d,p) td(singlets,nstates=20,root=1),已经优化收敛了，目前正在计算频率，但是已经算了11天了，没有任何结果，也出现了类似上楼的输出： Root 1 : ******************** Change is ******************** Root 2 : ******************** Change is -177.750956439561200 Root 3 : ******************** Change is -109.476836921007000 Root 4 : ******************** Change is -6.854283804947429 Root 5 : ******************** Change is -58.866471450604870 看了您的答复，是不是我的输入文件的坐标也是不对呢？求赐教  |
17楼2013-04-07 10:41:03
wisdom182
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2楼2012-01-08 23:56:43
飘逸110
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【答案】应助回帖
感谢参与，应助指数 +1
雨晨田木(金币+5): ★★★很有帮助 2012-01-10 11:07:17
雨晨田木(金币+5): ★★★很有帮助 2012-01-10 11:07:17
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In the case of "No map to state **, you need to resolve more vectors" messages, this is usually an indication that one did not include enough excited states in the TD or CIS calculation. The "States=N" option to the "TD" or "CIS" keywords tells how many excited states to include in an excited state energy calculation. If this is not specified, the default value will be "States=3". The recommended value is to include a minimum of 2 or 3 more states than the state of interest. Thus, if you want to perform a geometry optimization for excited state 5, for example, I would recommend at least using "States=7" or "States=8". The geometry optimization will be done for one excited state M, selected with "Root=M", and one has to make sure that enough states are included in the CIS or TD expansion by having "States=N" where N is larger than M. 建议你多看看论坛中关于此类错误的解答！祝你好运！ |
3楼2012-01-09 10:21:31
雨晨田木
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4楼2012-01-10 11:07:01