| 6 | 1/1 | 返回列表 |
| 查看: 2570 | 回復: 5 | ||
ziyundl新蟲 (小有名氣)
|
[求助]
加溶劑后計算,不收斂,請高手指點
|
|
各位蟲友: 我在不加溶劑的情況下優(yōu)化基態(tài)構型沒出什么問題,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。 另外分子里含金屬元素,用的機組是 C H N B F P 6-31g(d) **** Pt 0 LANL2DZ **** |
木蟲 (正式寫手)

新蟲 (小有名氣)
|
%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)
新蟲 (初入文壇)
|
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 |
| 6 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 0703化學調(diào)劑 +8 | 妮妮ninicgb 2026-03-15 | 12/600 |
|
|---|---|---|---|---|
|
[考研] 一志愿天大材料與化工(085600)總分338 +4 | 蔡大美女 2026-03-13 | 4/200 |
|
|
[考研] 一志愿華中科技大學,080502,354分求調(diào)劑 +4 | 守候夕陽CF 2026-03-18 | 4/200 |
|
|
[考研] 311求調(diào)劑 +4 | 冬十三 2026-03-18 | 4/200 |
|
|
[考研] 328求調(diào)劑,英語六級551,有科研經(jīng)歷 +3 | 生物工程調(diào)劑 2026-03-16 | 10/500 |
|
|
[考研] 26調(diào)劑/材料/英一數(shù)二/總分289/已過A區(qū)線 +7 | 步川酷紫123 2026-03-13 | 7/350 |
|
|
[考研] 085600材料與化工 +5 | 安全上岸! 2026-03-16 | 5/250 |
|
|
[考研] 311求調(diào)劑 +6 | 26研0 2026-03-15 | 6/300 |
|
|
[考研] 0703化學調(diào)劑 ,六級已過,有科研經(jīng)歷 +10 | 曦熙兮 2026-03-15 | 10/500 |
|
|
[考研] 302求調(diào)劑 +10 | 呼呼呼。。。。 2026-03-17 | 10/500 |
|
|
[考研] 268求調(diào)劑 +8 | 一定有學上- 2026-03-14 | 9/450 |
|
|
[考研] 290求調(diào)劑 +3 | p asserby. 2026-03-15 | 4/200 |
|
|
[考研] 梁成偉老師課題組歡迎你的加入 +8 | 一鴨鴨喲 2026-03-14 | 10/500 |
|
|
[考研] 070300化學學碩求調(diào)劑 +6 | 太想進步了0608 2026-03-16 | 6/300 |
|
|
[考研] 本科南京大學一志愿川大藥學327 +3 | 麥田耕者 2026-03-14 | 3/150 |
|
|
[考研] 297求調(diào)劑 +4 | 學海漂泊 2026-03-13 | 4/200 |
|
|
[考研] 材料080500調(diào)劑求收留 +3 | 一顆meteor 2026-03-13 | 3/150 |
|
|
[考研] 材料與化工求調(diào)劑一志愿 985 總分 295 +8 | dream…… 2026-03-12 | 8/400 |
|
|
[考研] 311求調(diào)劑 +3 | 冬十三 2026-03-13 | 3/150 |
|
|
[考研] 308求調(diào)劑 +3 | 是Lupa啊 2026-03-12 | 3/150 |
|