 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 2657 | 回復(fù): 11 | ||||
| 當(dāng)前只顯示滿足指定條件的回帖，點擊這里查看本話題的所有回帖 | ||||
major016木蟲 (著名寫手)
|
[交流]
【求助】TD-DFT優(yōu)化激發(fā)態(tài)構(gòu)型后的頻率問題 已有7人參與
|
|||
|
小弟用G09中的TD-DFT優(yōu)化了一些分子（20來個原子）第一激發(fā)態(tài)的幾何構(gòu)型，輸入是：#p opt rb3lyp/6-31G(d,p) TD(nstates=10, root=1, singlet, direct) test 大部分優(yōu)化都能正常結(jié)束，但也有出現(xiàn)這種情況的：You need to solve for more vectors in order to follow this state。 對優(yōu)化完成的構(gòu)型接著算頻率時也出錯了，說輸入有問題。 #p opt freq rb3lyp/6-31G(d,p) TD(nstates=10, root=1, singlet, direct) test 有碰到過這些情況的蟲友沒？希望能給解決一下！謝謝！ [ Last edited by major016 on 2010-4-5 at 15:20 ] |
回復(fù)此樓» 收錄本帖的淘帖專輯推薦
 Gaussian |
» 猜你喜歡
2026年循環(huán)經(jīng)濟(jì)功能材料國際會議（ICFMCE 2026）
已經(jīng)有0人回復(fù)
-
2026年第五屆電氣、電子與信息工程國際會議（ISEEIE 2026）
已經(jīng)有0人回復(fù)
-
物理學(xué)I論文潤色/翻譯怎么收費(fèi)?
已經(jīng)有83人回復(fù)
-
哈爾濱理工大學(xué)物理系招收物理學(xué)考研調(diào)劑
已經(jīng)有5人回復(fù)
-
0702一志愿吉大B區(qū)求調(diào)劑
已經(jīng)有5人回復(fù)
-
求調(diào)劑
已經(jīng)有0人回復(fù)
-
0702一志愿吉大B區(qū)求調(diào)劑有論文
已經(jīng)有0人回復(fù)
-
請問還有沒有用Latex寫文章的小伙伴們？
已經(jīng)有0人回復(fù)
-
光學(xué)工程學(xué)碩調(diào)劑信息
已經(jīng)有29人回復(fù)
-
歡迎加入課題組
已經(jīng)有0人回復(fù)
-
散金幣，求好運(yùn)，祝面上順利！
已經(jīng)有52人回復(fù)
» 本主題相關(guān)商家推薦: (我也要在這里推廣)
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- td做激發(fā)態(tài)優(yōu)化出錯
已經(jīng)有19人回復(fù)
- TD-DFT激發(fā)態(tài)優(yōu)化不收斂
已經(jīng)有4人回復(fù)
- 求助激發(fā)態(tài)頻率計算問題
已經(jīng)有4人回復(fù)
- [求助]：高斯中的CIS是否能夠優(yōu)化開殼層的激發(fā)態(tài)結(jié)構(gòu)，例如雙重態(tài)，四重態(tài)的激發(fā)態(tài)
已經(jīng)有8人回復(fù)
- 【求助】關(guān)于激發(fā)態(tài)優(yōu)化及發(fā)射光譜的計算
已經(jīng)有36人回復(fù)
- 【討論】用GO3做TD-DFT優(yōu)化激發(fā)態(tài)怎么弄
已經(jīng)有20人回復(fù)
- 【求助】高斯09優(yōu)化激發(fā)態(tài)幾何后算頻率出錯。求教改正方案。
已經(jīng)有4人回復(fù)
- 【求助】比較激發(fā)態(tài)和基態(tài)的能量和幾何構(gòu)型時
已經(jīng)有15人回復(fù)
- 【求助】用TDDFT優(yōu)化出來激發(fā)態(tài)之后的布居分析
已經(jīng)有20人回復(fù)
- 【求助】單重激發(fā)態(tài)的高斯算法
已經(jīng)有29人回復(fù)
- 【求助】Gaussian09 優(yōu)化激發(fā)態(tài)出錯
已經(jīng)有8人回復(fù)
major016
木蟲 (著名寫手)
- 應(yīng)助: 16 (小學(xué)生)
- 金幣: 2112.6
- 散金: 985
- 紅花: 13
- 帖子: 1045
- 在線: 445.9小時
- 蟲號: 891614
- 注冊: 2009-11-02
- 性別: GG
- 專業(yè): 金屬基復(fù)合材料
4樓2010-04-06 07:10:31
jeanie163
金蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 1130
- 散金: 352
- 帖子: 169
- 在線: 151.2小時
- 蟲號: 448433
- 注冊: 2007-11-01
- 性別: MM
- 專業(yè): 理論和計算化學(xué)
2樓2010-04-05 14:23:16
major016
木蟲 (著名寫手)
- 應(yīng)助: 16 (小學(xué)生)
- 金幣: 2112.6
- 散金: 985
- 紅花: 13
- 帖子: 1045
- 在線: 445.9小時
- 蟲號: 891614
- 注冊: 2009-11-02
- 性別: GG
- 專業(yè): 金屬基復(fù)合材料
3樓2010-04-05 15:12:12
wuy069
鐵桿木蟲 (正式寫手)
- 應(yīng)助: 20 (小學(xué)生)
- 金幣: 7921.9
- 散金: 15
- 紅花: 10
- 帖子: 506
- 在線: 549.1小時
- 蟲號: 760723
- 注冊: 2009-04-30
- 性別: GG
- 專業(yè): 理論和計算化學(xué)
major016(金幣+10):非常感謝！ 2010-04-06 10:04
major016(金幣+5): 2010-04-12 22:13
major016(金幣+5): 2010-04-12 22:13
|
Sobereva(190258442) 11:50:40 前一陣子此群里有人問高斯優(yōu)化激發(fā)態(tài)出現(xiàn)No map to state **, you need to resolve more vectors的解決辦法，今日CCL上出現(xiàn)了高斯官方回復(fù)，建議看看 Sobereva(190258442) 11:50:51 you can try use the last structure to restart the optimization or add the direct options to TDDFT. In the case of "No map to state **, you need to resolve more vectors" messages, this is usually an indication that one did not include enough excited states in the TD or CIS calculation. The "States=N" option to the "TD" or "CIS" keywords tells how many excited states to include in an excited state energy calculation. If this is not specified, the default value will be "States=3". The recommended value is to include a minimum of 2 or 3 more states than the state of interest. Thus, if you want to perform a geometry optimization for excited state 5, for example, I would recommend at least using "States=7" or "States=8". The geometry optimization will be done for one excited state M, selected with "Root=M", and one has to make sure that enough states are included in the CIS or TD expansion by having "States=N" where N is larger than M. It is possible that, at some point during an optimization of an excited state, the order of the excited states changes and the CIS or TD expansion might need to include more states in order to be able to follow correctly the state of interest. This is essentially what that message about including more vectors mean, that is that at that point, the number of states that you originally specified with "States=N" was not enough in order to solve for the state of interest, so a larger number "N" will need to be used for "States=N". Other times, the problem is that the ground state wavefunction becomes unstable, that is one of the states that was an excited at the initial geometry now becomes lower in energy than the state that was the ground state at the initial geometry. This kind of situation, unfortunately, cannot be modeled properly with single determinant expansions such as CIS or TD, and one would need to use CAS in order to be able to deal with the conical intersection or avoided crossing of states. Another thing to note is that one should be much more careful with geometry optimizations on excited states than for the ground state. Typically the energy differences among excited states are smaller than between the ground state and the first excited state. Thus, one can afford to perform larger geometry optimization steps when optimizing the ground state than in the case of optimizing an excited state. A "bad" geometry optimization step in the optimization of the ground state, may take you a bit off track but in following steps the optimization might find the way back and approach the converged structure. In the case of an optimization of an excited state, a "bad" geometry optimization step will also take you off track but, since other electronic states are close in energy, it is possible that at the new geometry the order of the excited states change and now the geometry optimization follows a different electronic state. This is not only a problem because the optimization could be pursuing a different state than the one you were interested in, but also because, if several of these changes occur during a geometry optimization, it may even be hopeless to continue with the optimization because the gradient information and the estimated hessian could be useless (since not all the previous points in the geometry optimization where points from the same potential energy surface). As a first measure to increase the reliability of the geometry optimization of excited states, I recommend to reduce the maximum allowed step size during geometry optimizations. Try "Opt=(MaxStep=10)" to set this value to 0.10 Bohr, or a smaller value if you still have problems. The default value is typically 0.30 Bohr. Reducing the maximum allowed step size will result in the geometry optimization taking more steps to reach convergence than with the default value. This will be true obviously for well-behaved geometry optimizations, but for problematic cases it will be the other way around, i.e. it will take fewer steps (and may even be impossible with the default step size) because it will be easier for the optimizer to follow a particular electronic state if the changes from step to step are not very drastic. |
5樓2010-04-06 07:33:53
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研]
 271材料工程求調(diào)劑
+4
|
.6lL 2026-03-18 | 4/200 |
|
|---|---|---|---|---|
|
|
[考研] 0703化學(xué)調(diào)劑，求各位老師收留 +9 | 秋有木北 2026-03-14 | 9/450 |
|
|
[考研] 274求調(diào)劑 +3 | S.H1 2026-03-18 | 3/150 |
|
|
|
[考研] 一志愿中國海洋大學(xué)，生物學(xué)，301分，求調(diào)劑 +4 | 1孫悟空 2026-03-17 | 4/200 |
|
|
|
[考研] 281求調(diào)劑（0805） +5 | 煙汐憶海 2026-03-16 | 13/650 |
|
|
|
[考研] 302求調(diào)劑 +10 | 呼呼呼。。。。 2026-03-17 | 10/500 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 +4 | pupcoco 2026-03-17 | 7/350 |
|
|
|
[考研] 307求調(diào)劑 +3 | 冷笙123 2026-03-17 | 3/150 |
|
|
|
[考研] 301求調(diào)劑 +4 | A_JiXing 2026-03-16 | 4/200 |
|
|
|
[碩博家園] 湖北工業(yè)大學(xué) 生命科學(xué)與健康學(xué)院-課題組招收2026級食品/生物方向碩士 +3 | 1喜春8 2026-03-17 | 5/250 |
|
|
|
[考研] 085601求調(diào)劑 +4 | Du.11 2026-03-16 | 4/200 |
|
|
|
[考研] 梁成偉老師課題組歡迎你的加入 +8 | 一鴨鴨喲 2026-03-14 | 10/500 |
|
|
|
[考研] 材料與化工專碩調(diào)劑 +5 | heming3743 2026-03-16 | 5/250 |
|
|
|
[考研] 302求調(diào)劑 +4 | 小賈同學(xué)123 2026-03-15 | 8/400 |
|
|
|
[考研] 274求調(diào)劑 +5 | 時間點 2026-03-13 | 5/250 |
|
|
|
[考研] 304求調(diào)劑 +5 | 素年祭語 2026-03-15 | 5/250 |
|
|
|
[考研] 0703 物理化學(xué)調(diào)劑 +3 | 我可以上岸的對?/a> 2026-03-13 | 5/250 |
|
|
|
[考研] 294求調(diào)劑 +3 | Zys010410@ 2026-03-13 | 4/200 |
|
|
|
[考研] ［0860］321分求調(diào)劑，ab區(qū)皆可 +4 | 寶貴熱 2026-03-13 | 4/200 |
|
|
|
[考研] 求調(diào)劑 +3 | 程雨杭 2026-03-12 | 3/150 |
|