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ziyundl新蟲 (小有名氣)
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[求助]
加溶劑后計(jì)算,不收斂,請(qǐng)高手指點(diǎn)
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各位蟲友: 我在不加溶劑的情況下優(yōu)化基態(tài)構(gòu)型沒出什么問題,但是我加上溶劑甲苯后,怎么也收斂不了,以下貼上我我的輸入命令及錯(cuò)誤提示: # opt freq b3lyp/genecp geom=connectivity Error on total polarization charges = 0.03491 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB3LYP) = -3868.51903576 A.U. after 129 cycles Convg = 0.4156D-04 -V/T = 2.0460 Convergence failure -- run terminated. Error termination via Lnk1e in /home/zhaojzh/usr/g09/l502.exe at Thu Feb 9 20:48:23 2012. Job cpu time: 1 days 6 hours 5 minutes 27.2 seconds. File lengths (MBytes): RWF= 3624 Int= 0 D2E= 0 Chk= 72 Scr= 1 后來聽說加上opt=tight可以收斂,但我試了 也不行,請(qǐng)各位高手指點(diǎn)。 另外分子里含金屬元素,用的機(jī)組是 C H N B F P 6-31g(d) **** Pt 0 LANL2DZ **** |
木蟲 (正式寫手)

新蟲 (小有名氣)
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%nprocshared=10 %mem=28GB %chk=4.chk # opt b3lyp/genecp geom=connectivity 4.gjf 0 1 C -0.73135124 -1.44054412 -1.26800300 C -4.87303038 -7.19403176 -3.31359023 C -5.54780367 -7.14387092 -1.10872109 C -5.72135494 -7.82984480 -2.33714109 C -4.60343608 -6.10310086 -1.34288474 C -4.05915678 -5.11622966 -0.48306134 C -3.11625501 -4.19397815 -1.00251873 C -2.41124904 -3.11754342 -0.39086239 C -1.81492853 -3.26815713 -2.61369714 N -4.21535628 -6.16937164 -2.70600938 N -2.72154665 -4.25171196 -2.36412734 B -3.22300730 -5.24109009 -3.43615358 F -2.14495027 -5.98378171 -3.98075881 F -3.86345788 -4.55316159 -4.49646496 C -6.26288010 -7.49486640 0.16644821 H -5.56323299 -7.78426089 0.95889974 H -6.84850277 -6.65143546 0.54771239 H -6.94097630 -8.33272921 -0.02627225 C -1.21260197 -3.07660960 -3.96168952 H -0.49169897 -2.25710228 -3.95013788 H -0.73514604 -4.01312520 -4.27443130 H -2.01108972 -2.88275250 -4.68912863 C -2.47903444 -2.63781191 1.03246124 H -2.15674438 -3.41170051 1.73847920 H -1.82556062 -1.76638294 1.14450282 H -3.49744351 -2.34997545 1.31474491 C -4.67038391 -7.51568260 -4.75305035 H -3.60309853 -7.69499373 -4.93076423 H -5.26450856 -8.38440859 -5.04245995 H -4.93850408 -6.64098575 -5.35914311 C -4.47049038 -5.05142766 0.95071602 C -5.56581603 -4.26874869 1.34648324 C -3.76843969 -5.77261697 1.92840591 C -5.95074734 -4.20806031 2.68797746 C -4.15202079 -5.71305327 3.27031397 H -2.92204578 -6.37775026 1.62447573 H -6.79922144 -3.59915791 2.97987338 H -3.60065094 -6.27546542 4.01580563 C -5.24422987 -4.93047319 3.65301436 H -5.54234945 -4.88389776 4.69435731 H -6.10948396 -3.71086509 0.59273359 C -1.59587982 -2.53387199 -1.39295772 C -6.55785334 -8.92015438 -2.60149433 C -7.29676861 -9.87568746 -2.86250521 C 0.02977398 -0.47044977 -1.18571720 C 5.33952624 6.28437833 0.94893779 C 4.35842600 5.31242714 0.74075892 C 4.49630116 4.39171463 -0.30570545 C 5.62378559 4.43095157 -1.13071960 C 6.61065780 5.40339379 -0.92072906 C 6.46791268 6.32963868 0.12082212 H 5.23093177 6.99519163 1.74336387 H 3.49885949 5.27366096 1.38130091 H 5.73279144 3.71938534 -1.92410317 H 7.47475485 5.43444020 -1.55507794 H 7.21918182 7.07182401 0.27816388 C 3.39957335 3.34406600 -0.53130802 C 2.44387844 2.40999213 -0.75034378 Pt 1.00507628 0.98801287 -1.09853130 P 0.65190571 1.01427645 0.23316131 C 1.47454175 2.59396366 0.60165112 H 1.73412875 2.61868744 1.63667356 H 0.81285971 3.39375152 0.37691770 H 2.36566258 2.69849637 0.01103041 C -0.84845874 0.88556767 1.24952597 H -1.34561296 -0.04102335 1.03029574 H -1.50509973 1.70215242 1.03263974 H -0.57130204 0.91309713 2.28563146 C 1.76101003 -0.36770122 0.59945160 H 1.26100734 -1.27588432 0.38256717 H 2.65347939 -0.28540656 -0.00919875 H 2.02949141 -0.35178355 1.64322123 P 1.39654370 0.97911455 -2.50236459 C 3.11662271 0.40288576 -2.63357065 H 3.31560034 0.12695696 -3.64527187 H 3.25385847 -0.43650137 -1.99750112 H 3.79557547 1.18155726 -2.33937670 C 0.28823056 -0.37019925 -3.00401264 H -0.73064894 -0.04067609 -2.91978554 H 0.44125814 -1.21983681 -2.37177357 H 0.50119851 -0.63657169 -4.02125337 C 1.13607424 2.41589084 -3.57099587 H 0.12879023 2.73121088 -3.48273333 H 1.79953052 3.21669649 -3.26724381 H 1.33466089 2.14764785 -4.59588596 C -11.32515668 -17.16272325 -2.85028602 C -10.68840933 -15.93676494 -2.64494663 C -10.39440902 -15.10937898 -3.73618677 C -10.75451058 -15.49908410 -5.02919326 C -11.39663118 -16.72727938 -5.23625403 C -11.68262585 -17.55845377 -4.14515790 H -11.54245092 -17.80089869 -2.01741362 H -10.42294311 -15.63117674 -1.65157108 H -10.53833673 -14.86031344 -5.86160373 H -11.67114156 -17.02688651 -6.22867819 H -12.16948272 -18.49525591 -4.30444685 C -9.67736884 -13.77585257 -3.49362389 C -9.04431159 -12.59382106 -3.30424735 Pt -8.08408938 -10.79941165 -3.03689103 P -8.60219414 -10.70795463 -1.76330259 C -9.06497626 -12.46223811 -1.63583246 H -9.87487964 -12.55996957 -0.94752060 H -8.22968972 -13.02022949 -1.29096890 H -9.36828056 -12.83983557 -2.59462488 C -8.09306648 -10.11706161 -0.12248237 H -7.80859362 -9.08356570 -0.19144998 H -7.26221172 -10.69254120 0.22898783 H -8.91636162 -10.22287441 0.55728012 C -10.00619415 -9.73335023 -2.35750249 H -9.71644623 -8.71647291 -2.41950847 H -10.30520548 -10.09031172 -3.33571512 H -10.83026679 -9.82539867 -1.66886467 P -7.54797825 -10.91960552 -4.38678440 C -8.92537682 -10.90269766 -5.57439283 H -8.54130381 -10.70730261 -6.55090542 H -9.61483484 -10.14297293 -5.29970244 H -9.42968551 -11.85113124 -5.57604433 C -6.73108795 -9.29710955 -4.41600038 H -5.92195949 -9.29586076 -3.70952694 H -7.43283685 -8.53252613 -4.15525464 H -6.35207020 -9.11515086 -5.40307936 C -6.36030122 -12.21202638 -4.82634654 H -5.56591430 -12.20082036 -4.12587390 H -6.85305876 -13.17668162 -4.80738622 H -5.96618308 -12.02389627 -5.81177467 1 42 1.5 45 3.0 2 4 1.5 10 1.5 27 1.0 3 4 1.5 5 1.5 15 1.0 4 43 1.0 5 6 1.5 10 1.5 6 7 1.5 31 1.0 7 8 1.5 11 1.5 8 23 1.0 42 1.5 9 11 1.5 19 1.0 42 1.5 10 12 1.0 11 12 1.0 12 13 1.0 14 1.0 13 14 15 16 1.0 17 1.0 18 1.0 16 17 18 19 20 1.0 21 1.0 22 1.0 20 21 22 23 24 1.0 25 1.0 26 1.0 24 25 26 27 28 1.0 29 1.0 30 1.0 28 29 30 31 32 1.5 33 1.5 32 34 1.5 41 1.0 33 35 1.5 36 1.0 34 37 1.0 39 1.5 35 38 1.0 39 1.5 36 37 38 39 40 1.0 40 41 42 43 44 3.0 44 99 1.0 45 59 1.0 46 47 1.5 51 1.5 52 1.0 47 48 1.5 53 1.0 48 49 1.5 57 1.0 49 50 1.5 54 1.0 50 51 1.5 55 1.0 51 56 1.0 52 53 54 55 56 57 58 2.0 58 59 1.0 59 73 1.0 60 2.0 60 61 1.0 65 1.0 69 1.0 61 62 1.0 63 1.0 64 1.0 62 63 64 65 66 1.0 67 1.0 68 1.0 66 67 68 69 70 1.0 71 1.0 72 1.0 70 71 72 73 74 1.0 78 1.0 82 1.0 74 75 1.0 76 1.0 77 1.0 75 76 77 78 79 1.0 80 1.0 81 1.0 79 80 81 82 83 1.0 84 1.0 85 1.0 83 84 85 86 87 1.5 91 1.5 92 1.0 87 88 1.5 93 1.0 88 89 1.5 97 1.0 89 90 1.5 94 1.0 90 91 1.5 95 1.0 91 96 1.0 92 93 94 95 96 97 98 2.0 98 99 1.0 99 113 1.0 100 2.0 100 101 1.0 105 1.0 109 1.0 101 102 1.0 103 1.0 104 1.0 102 103 104 105 106 1.0 107 1.0 108 1.0 106 107 108 109 110 1.0 111 1.0 112 1.0 110 111 112 113 114 1.0 118 1.0 122 1.0 114 115 1.0 116 1.0 117 1.0 115 116 117 118 119 1.0 120 1.0 121 1.0 119 120 121 122 123 1.0 124 1.0 125 1.0 123 124 125 C H N B F P 6-31g(d) **** Pt 0 LANL2DZ **** Pt 0 LANL2DZ |
新蟲 (小有名氣)
銀蟲 (正式寫手)
新蟲 (初入文壇)
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樓主的問題解決了嗎?我也遇到了這樣的問題~~~ Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.27641 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RM06) = -1460.98664507 A.U. after 129 cycles Convg = 0.4610D-06 -V/T = 2.0863 Convergence failure -- run terminated. Error termination via Lnk1e in /opt/APP//g09/l502.exe at Thu Feb 27 11:57:06 2014. Job cpu time: 0 days 8 hours 4 minutes 45.1 seconds. File lengths (MBytes): RWF= 448 Int= 0 D2E= 0 Chk= 8 Scr= 8 |
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