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shontao銅蟲 (小有名氣)
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[交流]
【求助】Guassian 計(jì)算求助 已有6人參與
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本人在對有機(jī)鹽進(jìn)行結(jié)構(gòu)優(yōu)化時(shí) 總是出現(xiàn)程序未響應(yīng)的情況 輸入文件為: %Chk=M1.chk %mem=200MW %nproc=2 # B3LYP/6-31G* Opt M1 。。。。。 最終程序無響應(yīng)時(shí)的out文件為: 。。。。。 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.60D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 請各位幫忙指點(diǎn)一下 十萬火急! |

金蟲 (正式寫手)

至尊木蟲 (著名寫手)
我叫MT
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你給的信息太少了,去看置頂?shù)奶,學(xué)學(xué)怎樣做一個(gè)合格的菜鳥,學(xué)會(huì)怎么提問題再來。 看在你說十萬火急的份上,先猜猜看。 從你描述沒有響應(yīng)這種說法,以及你說out文件,估計(jì)你是用windows系統(tǒng)下做計(jì)算。使用雙核1.6G的內(nèi)存也就快是windows下計(jì)算的極限了。 從你簡單的輸出文件看,有將近120個(gè)占有軌道,那么大概是240個(gè)電子,也就是說如果你的體系僅有CH的話,也有80個(gè)亞甲基。這么大的體系,用windows計(jì)算,恐怕是不行的,就好像你用超豪華NB的法拉利,也拉不動(dòng)50噸的工程土石——windows根本就不是干這個(gè)活的。不死掉才怪。 從你#后面不知道加一個(gè)p來看,你也是個(gè)新手,也許這是你第一個(gè)做的gaussian計(jì)算。還有,128個(gè)循環(huán)都沒收斂,說明你的初始結(jié)構(gòu)差的要命。還有你也沒有學(xué)會(huì)如何在計(jì)算過程中就隨時(shí)監(jiān)控,而不是等結(jié)果出來再看——你要學(xué)的東西太多了。 還是開頭那句話,先去學(xué)小卒版主的置頂文章再做計(jì)算不遲,用1天時(shí)間好好讀讀吧。 |

鐵蟲 (初入文壇)
金蟲 (小有名氣)
金蟲 (正式寫手)
小屁蟲

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