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雨晨田木金蟲(chóng) (小有名氣)
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[求助]
td做激發(fā)態(tài)優(yōu)化出錯(cuò)
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輸入文件如下 %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 出錯(cuò)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 有沒(méi)有什么辦法可以解決這個(gè)問(wèn)題,求教: |
高斯細(xì)節(jié) |

銀蟲(chóng) (小有名氣)
木蟲(chóng) (正式寫(xiě)手)
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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. 建議你多看看論壇中關(guān)于此類(lèi)錯(cuò)誤的解答!祝你好運(yùn)! |
金蟲(chóng) (小有名氣)

木蟲(chóng) (正式寫(xiě)手)
銀蟲(chóng) (小有名氣)
金蟲(chóng) (小有名氣)

銀蟲(chóng) (小有名氣)
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為什么不可以呢?如果你的初始猜測(cè)和激發(fā)態(tài)的幾何構(gòu)型一模一樣,這樣優(yōu)化激發(fā)態(tài)難道就錯(cuò)了嗎?而且當(dāng)你感興趣的激發(fā)態(tài)和基態(tài)構(gòu)型變化很大時(shí),你再用基態(tài)幾何構(gòu)型優(yōu)化,很可能是優(yōu)化不出來(lái)的。舉個(gè)簡(jiǎn)單的例子,如乙烯分子,基態(tài)具有D2h點(diǎn)群的對(duì)稱(chēng)性,如果你想優(yōu)化激發(fā)態(tài)(pi-pi*)的幾何構(gòu)型,還保持基態(tài)D2h點(diǎn)群對(duì)稱(chēng)性,估計(jì)你很可能是優(yōu)化不出來(lái)的。 |
金蟲(chóng) (小有名氣)

銀蟲(chóng) (小有名氣)
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