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jiangxia0909木蟲 (小有名氣)
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[求助]
優(yōu)化激發(fā)態(tài)出錯
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我優(yōu)化激發(fā)態(tài)時總是出現(xiàn)這個錯誤,Error termination via Lnk1e in /usr/local/g09/l914.exe,百度出的解決法是加可嘗試td中加上direct,或者nstates加大,我加了這個,還加了 Scf(Maxcycles=500,Conver=8),結果還是出錯,咋辦? 輸入文件是: %chk=3-td-3-4 %nproc=4 #p b3lyp/6-31g* TD(direct, nstates=20, Root=4) Geom=check Guess=Read Opt Scf(Maxcycles=500,Conver=8) *** 0 1 輸出文件是: Root 1 not converged, maximum delta is 0.367832678312663 New state 2 was old state 19 Root 2 not converged, maximum delta is 0.568220509394101 No map to state 3 New state 4 was old state 5 Root 4 not converged, maximum delta is 0.346827040871749 New state 5 was old state 2 Root 5 not converged, maximum delta is 0.542158156727697 Root 6 not converged, maximum delta is 0.266344004031409 New state 7 was old state 4 Root 7 not converged, maximum delta is 0.335664078226543 New state 8 was old state 3 Root 8 not converged, maximum delta is 0.563240602949241 No map to state 9 New state 10 was old state 8 Root 10 not converged, maximum delta is 0.417612449669156 No map to state 11 You need to solve for more vectors in order to follow this state. Error termination via Lnk1e in /usr/local/g09/l914.exe at Sat Dec 27 20:10:18 2014. Job cpu time: 6 days 7 hours 1 minutes 53.8 seconds. File lengths (MBytes): RWF= 669 Int= 0 D2E= 0 Chk= 103 Scr= 1 "3-td-3-4.log" 55254L, 3101509C |
至尊木蟲 (著名寫手)
我叫MT

木蟲 (著名寫手)

木蟲 (著名寫手)
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大牛你好,我和樓主一樣的問題,我也問過好多帖子, http://ccc.keinsci.com/forum.php ... =369&extra= 我后來也就是加大nstates到了40,還是這樣的錯誤, 優(yōu)化激發(fā)態(tài)一直出錯, 還請您指點一二。謝謝 |

至尊木蟲 (著名寫手)
我叫MT
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http://www.gaoyang168.com/bbs/viewthread.php?tid=8344736&authorid=880392 早就回復過你的帖子。你再檢查一下,尤其是你的初始結構,有些離譜。。。 |

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