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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 **** |
新蟲 (小有名氣)
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 |
銀蟲 (正式寫手)
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