 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 908 | 回復(fù): 3 | ||
| 當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖 | ||
[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
澳大利亞昆士蘭科技大學(xué)PhD博士獎學(xué)金
已經(jīng)有0人回復(fù)
-
求助電催化劑制備，怎么在碳布表面生長PdCo合金
已經(jīng)有0人回復(fù)
-
物理化學(xué)論文潤色/翻譯怎么收費(fèi)?
已經(jīng)有199人回復(fù)
-
求助電催化劑制備，怎么在碳布表面生長PdCo合金
已經(jīng)有1人回復(fù)
-
304求調(diào)劑
已經(jīng)有5人回復(fù)
-
上海華東理工大學(xué)機(jī)械與動力工程學(xué)院先進(jìn)材料與制造研究組招聘公告
已經(jīng)有0人回復(fù)
-
304求調(diào)劑
已經(jīng)有6人回復(fù)
-
304求調(diào)劑
已經(jīng)有1人回復(fù)
-
中藥學(xué)306，求調(diào)劑
已經(jīng)有0人回復(fù)
-
河南一本高�；瘜W(xué)，材料，化工專業(yè)招收研究生
已經(jīng)有0人回復(fù)
» 本主題相關(guān)價(jià)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(hù)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(xì)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(xùn)
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(diǎn)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)
3樓2012-04-14 18:45:54
冬天里的驕陽
鐵桿木蟲 (正式寫手)
- 應(yīng)助: 12 (小學(xué)生)
- 金幣: 7179.7
- 散金: 10
- 帖子: 387
- 在線: 318小時(shí)
- 蟲號: 439463
- 注冊: 2007-10-13
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
2樓2012-04-14 16:04:49
4樓2012-04-14 19:06:32
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研]
 一志愿070300浙大化學(xué)358分，求調(diào)劑！
+3
|
酥酥魚.. 2026-03-21 | 3/150 |
|
|---|---|---|---|---|
|
[考研] 能源材料化學(xué)課題組招收碩士研究生8-10名 +5 | 脫穎而出 2026-03-16 | 16/800 |
|
|
|
[考研] 269專碩求調(diào)劑 +5 | 金恩貝 2026-03-21 | 5/250 |
|
|
|
[考研] 廣西大學(xué)材料導(dǎo)師推薦 +3 | 夏夏夏小正 2026-03-17 | 5/250 |
|
|
|
[考研] 考研化學(xué)學(xué)碩調(diào)劑，一志愿985 +5 | 張vvvv 2026-03-15 | 7/350 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 +4 | 妮妮ninicgb 2026-03-21 | 4/200 |
|
|
|
[考研] 278求調(diào)劑 +9 | 煙火先于春 2026-03-17 | 9/450 |
|
|
|
[考研] 306求0703調(diào)劑一志愿華中師范 +5 | 紙魚ly 2026-03-21 | 5/250 |
|
|
|
[考研] 一志愿重慶大學(xué)085700資源與環(huán)境總分308求調(diào)劑 +7 | 墨墨漠 2026-03-20 | 7/350 |
|
|
|
[考研] 22 350 本科985求調(diào)劑，求老登收留 +3 | 李軼男003 2026-03-20 | 3/150 |
|
|
|
[考研] 材料工程（專）一志愿985 初試335求調(diào)劑 +3 | hiloiy 2026-03-17 | 4/200 |
|
|
|
[考研] 299求調(diào)劑 +6 | △小透明* 2026-03-17 | 6/300 |
|
|
|
[考研] 材料專業(yè)求調(diào)劑 +6 | hanamiko 2026-03-18 | 6/300 |
|
|
|
[考研] 296求調(diào)劑 +6 | www_q 2026-03-18 | 10/500 |
|
|
|
[考研] 288求調(diào)劑 +16 | 于海海海海 2026-03-19 | 16/800 |
|
|
|
[考研] 求調(diào)劑，一志愿:南京航空航天大學(xué)大學(xué) ，080500材料科學(xué)與工程學(xué)碩，總分289分 +4 | @taotao 2026-03-19 | 4/200 |
|
|
|
[考研] 求調(diào)劑 +3 | 暗涌afhb 2026-03-16 | 3/150 |
|
|
|
[考研] 生物學(xué)調(diào)劑招人�。。� +3 | 山海天嵐 2026-03-17 | 4/200 |
|
|
|
[考研] 考研求調(diào)劑 +3 | 橘頌. 2026-03-17 | 4/200 |
|
|
|
[考研] 0856求調(diào)劑 +3 | 劉夢微 2026-03-15 | 3/150 |
|