 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 4 | 1/1 | 返回列表 |
| 查看: 905 | 回復(fù): 3 | ||
[求助]
優(yōu)化好的過渡態(tài)，再加溶劑化出錯了 大蝦們幫幫忙啊~
|
|
我優(yōu)化好的過渡態(tài)結(jié)構(gòu)，需要加溶劑化 --輸入文件命令： -------------------------------------------------------------------- # opt=(calcfc,ts,noeigentest,gdiis,maxcyc=400) freq scrf=(cpcm,read,so lvent=water) 出錯信息如下： Keep R1 and R2 integrals in memory in canonical form, NReq= 15343736. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 14 Erem= -710.914671625221 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 10 Erem= -710.901098011386 Crem= 0.000D+00 Restarting incremental Fock formation. Matrix for removal 9 Erem= -710.905531591463 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 With in-vacuo wavefunction: Error on total polarization charges = 0.00725 Rare condition: small coef for last iteration: 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -710.914845418 A.U. after 129 cycles Convg = 0.1044D-02 -V/T = 2.0080 S**2 = 1.2442 -------------------------------------------------------------------- Variational C-PCM results ========================= Total free energy in solution: with all non electrostatic terms (a.u.) = -710.906895 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.67 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 25.91 Dispersion energy (kcal/mol) = -26.03 Repulsion energy (kcal/mol) = 5.11 Total non electrostatic (kcal/mol) = 4.99 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 17.59 -0.003 -0.14 2.05 -1.97 2 C2 14.69 0.021 -0.14 2.16 -1.69 3 C3 1.37 0.004 -0.02 0.43 -0.16 4 C4 17.68 -0.018 -0.43 2.19 -2.17 5 C5 2.20 -0.000 -0.00 0.59 -0.32 6 C6 2.26 -0.000 -0.00 0.59 -0.33 7 O10 21.40 0.065 -1.46 2.63 -2.47 8 O11 21.63 -0.031 -2.57 2.65 -2.62 9 C14 9.33 -0.003 -0.10 1.87 -1.12 10 C16 0.50 -0.002 -0.01 0.24 -0.07 11 O17 13.90 0.009 -0.75 2.38 -1.86 12 C19 2.35 -0.016 -0.12 0.67 -0.27 13 O20 18.97 0.089 -0.27 2.30 -2.14 14 O21 21.54 -0.079 -3.60 2.64 -2.35 15 H23 16.31 0.004 -0.02 2.50 -1.38 Added spheres: 50.02 -0.047 -2.05 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -710.914845418 a.u. -------------------------------------------------------------------- Annihilation of the first spin contaminant: S**2 before annihilation 1.2442, after 0.9570 Convergence failure -- run terminated. Error termination via Lnk1e in /export/app/g03/l502.exe at Fri Apr 13 17:02:11 2012. 我用6-31g（d）opt freq 已得到過渡態(tài)，振動方向也是對的，為什么加溶劑化后很快算不下去了？ |
回復(fù)此樓» 猜你喜歡
研究發(fā)現(xiàn)一個新的臨界系數(shù)，獨立于臨界壓縮因子
已經(jīng)有7人回復(fù)
-
200年來人們一直無法破解的難題： 氣液臨界點狀態(tài)方程
已經(jīng)有7人回復(fù)
-
物理化學論文潤色/翻譯怎么收費?
已經(jīng)有122人回復(fù)
-
細胞培養(yǎng)，這22個細節(jié)一定要注意�。ㄒ唬�
已經(jīng)有0人回復(fù)
-
關(guān)于引力延遲下雙星系統(tǒng)角動量不守恒的疑惑---求高手解答！
已經(jīng)有10人回復(fù)
-
已知面上掛了，小學校實驗方向無平臺，感覺太難了
已經(jīng)有26人回復(fù)
-
CSC訪學博后項目獲批，外方學校暫停合作該怎么辦？
已經(jīng)有51人回復(fù)
-
求助各位大佬，球球了，在這科薩頭
已經(jīng)有0人回復(fù)
-
分子動力學模擬合作需求
已經(jīng)有2人回復(fù)
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- 140度甲醇溶劑熱ClO4-還原為Cl-正常嗎
已經(jīng)有4人回復(fù)
- BOC保護氨基酸，甲醇做溶劑，溫度要求多少
已經(jīng)有23人回復(fù)
- 求助~聚偏氯乙烯丙烯酸酯共聚物涂料的溶劑��！
已經(jīng)有8人回復(fù)
- 我們有些單晶需要測試，能測單晶的各位大蝦們看過來..........
已經(jīng)有7人回復(fù)
- 細胞培養(yǎng)后形態(tài)變得不太規(guī)則的因素
已經(jīng)有5人回復(fù)
- 【課件】心態(tài)培訓
已經(jīng)有347人回復(fù)
- 氣態(tài)結(jié)構(gòu)的溶劑化，還是溶劑模型中優(yōu)化？
已經(jīng)有3人回復(fù)
- td做激發(fā)態(tài)優(yōu)化出錯
已經(jīng)有19人回復(fù)
- 請問 能否在溶劑中只算過渡態(tài)單點能的情況下 把虛頻消掉？
已經(jīng)有12人回復(fù)
- 有木有大蝦們知道，什么溶劑可以溶解PEPA��！~~我快要瘋了。。。
已經(jīng)有5人回復(fù)
- Gaussian對分子構(gòu)型優(yōu)化加溶劑化與否對最后結(jié)果有影響嗎？
已經(jīng)有8人回復(fù)
- 溶劑中過渡態(tài)查找
已經(jīng)有6人回復(fù)
- Gaussian 溶劑化效應(yīng) 優(yōu)化不收斂，大家常用什么辦法解決？
已經(jīng)有7人回復(fù)
- 【求助】Turbomole激發(fā)態(tài)優(yōu)化溶劑化效應(yīng)的問題
已經(jīng)有8人回復(fù)
- 【求助】高斯優(yōu)化過渡態(tài)出錯
已經(jīng)有14人回復(fù)
- 【分享】給大家推薦一本好書：《液相色譜溶劑系統(tǒng)的選擇與優(yōu)化》
已經(jīng)有17人回復(fù)
冬天里的驕陽
鐵桿木蟲 (正式寫手)
- 應(yīng)助: 12 (小學生)
- 金幣: 7179.7
- 散金: 10
- 帖子: 387
- 在線: 318小時
- 蟲號: 439463
- 注冊: 2007-10-13
- 性別: GG
- 專業(yè): 理論和計算化學
2樓2012-04-14 16:04:49
3樓2012-04-14 18:45:54
4樓2012-04-14 19:06:32
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 ghyyhl 的主題更新
| 4 | 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] 311求調(diào)劑 +13 | 冬十三 2026-03-15 | 14/700 |
|
|---|---|---|---|---|
|
[考研] 材料求調(diào)劑 +5 | @taotao 2026-03-21 | 5/250 |
|
|
|
[考研] 278求調(diào)劑 +9 | 煙火先于春 2026-03-17 | 9/450 |
|
|
|
[考研] 277材料科學與工程080500求調(diào)劑 +6 | 自由煎餅果子 2026-03-16 | 6/300 |
|
|
|
[考研] 265求調(diào)劑 +12 | 梁梁校校 2026-03-19 | 14/700 |
|
|
|
[考研] 346求調(diào)劑[0856] +4 | WayneLim327 2026-03-16 | 7/350 |
|
|
|
[考研] 一志愿南京理工大學085701資源與環(huán)境302分求調(diào)劑 +4 | 葵梓衛(wèi)隊 2026-03-18 | 6/300 |
|
|
|
[考研]
 材料與化工 322求調(diào)劑
+4
|
然11 2026-03-19 | 4/200 |
|
|
|
[考研] 一志愿蘇州大學材料求調(diào)劑，總分315（英一） +5 | sbdksD 2026-03-19 | 5/250 |
|
|
|
[考研] 求調(diào)劑 +3 | @taotao 2026-03-20 | 3/150 |
|
|
|
[考研] 求調(diào)劑 +3 | eation27 2026-03-20 | 3/150 |
|
|
|
[考研] 086500 325 求調(diào)劑 +3 | 領(lǐng)帶小熊 2026-03-19 | 3/150 |
|
|
|
[考研] 0856調(diào)劑，是學校就去 +8 | sllhht 2026-03-19 | 9/450 |
|
|
|
[考研] 081700化工學碩調(diào)劑 +3 | 【1】 2026-03-16 | 3/150 |
|
|
|
[考研] 0854可跨調(diào)劑，一作一項核心論文五項專利，省、國級證書40+數(shù)一英一287 +8 | 小李0854 2026-03-16 | 8/400 |
|
|
|
[考研] 301求調(diào)劑 +4 | A_JiXing 2026-03-16 | 4/200 |
|
|
|
[考研] 一志愿蘇州大學材料工程（085601）專碩有科研經(jīng)歷三項國獎兩個實用型專利一項省級立項 +6 | 大火山小火山 2026-03-16 | 8/400 |
|
|
|
[考研] 275求調(diào)劑 +4 | 太陽花天天開心 2026-03-16 | 4/200 |
|
|
|
[考研] 一志愿211 0703方向310分求調(diào)劑 +3 | 努力奮斗112 2026-03-15 | 3/150 |
|
|
|
[考研] 321求調(diào)劑 +5 | 大米飯！ 2026-03-15 | 5/250 |
|