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[求助]
構(gòu)型優(yōu)化時出錯Error termination request processed by link 9999. 已有6人參與
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輸入文件: # opt=z-matrix b3lyp/6-311+g(d) Title Card Required 0 1 H O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 1 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 4 B7 3 A6 2 D5 0 H 5 B8 3 A7 2 D6 0 H 5 B9 3 A8 2 D7 0 Br 5 1.98 3 A9 2 D8 0 Br 2 B11 1 A10 3 D9 0 B1 1.94169021 B2 1.21498712 B3 1.50753858 B4 1.51882021 B5 1.09705848 B6 1.08896629 B7 1.09014432 B8 1.08933284 B9 1.08561153 B11 3.38101013 A1 130.89266459 A2 121.84227621 A3 119.74998000 A4 108.15868516 A5 109.92867455 A6 112.52024619 A7 112.28889160 A8 111.05710824 A9 109.76749456 A10 4.58790207 D1 -142.29314135 D2 35.32274523 D3 98.40408473 D4 -19.46056043 D5 -143.07105094 D6 -128.68836660 D7 -3.79507659 D8 114.03403457 D9 -36.77912923 輸出文件出現(xiàn): "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Wed Feb 26 19:40:16 2014. Job cpu time: 0 days 4 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 9 Scr= 1 |

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一就是你計算步數(shù)不夠,繼續(xù)讀chk繼續(xù)計算guess=read geom=allcheck 其二,你的輸出文件里,正常應(yīng)該出現(xiàn)四個yes,這個知道吧 那么在每一步循環(huán)的結(jié)束,輸出文件會有告訴你,這一步循環(huán)出了幾個yes 或者幾個no 你在輸出文件里從最后往上找,會有的 如果是四個no,而且錯誤代碼是l9999,那就是計算步數(shù)不夠,安心讀chk繼續(xù)就是 如果是兩個no兩個yes,那就說明接近收斂了 三就是你的scf命令的收斂標(biāo)準(zhǔn)可能要求太高了 所以你可以改為conver=6 |
捐助貴賓 (著名寫手)
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