 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 7 | 1/1 | 返回列表 |
| 查看: 1237 | 回復(fù): 6 | |||
lixiaona158木蟲(chóng) (著名寫(xiě)手)
自由人
|
[交流]
【求助】使用TDDFT優(yōu)化幾何出錯(cuò) 已有3人參與
|
|
輸入： %chk=4-TDDFT.chk %mem=8GB %nproc=8 %nproclinda=1 #p opt b3lyp/lanl2dz td(nstates=3,direct,root=1,triplet) 4-TDDFT 0 1 Ir O 1 B1 O 1 B2 2 A1 C 2 B3 1 A2 3 D1 輸出： Root 1 not converged, maximum delta is 0.395124680447325 No map to state 2 You need to solve for more vectors in order to follow this state. Error termination via Lnk1e in /public1/Gauss09.A02/g09/l914.exe at Thu Jul 29 04:51:36 2010. Job cpu time: 0 days 7 hours 40 minutes 31.6 seconds. File lengths (MBytes): RWF= 672 Int= 0 D2E= 0 Chk= 64 Scr= 1 各位幫我看看怎么回事。我用同樣的方法優(yōu)化了好幾個(gè)體系都沒(méi)有錯(cuò)，只有這個(gè)出了錯(cuò)誤，不知道怎么改。 |
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(jiǎng)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(zhǎng)PdCo合金
已經(jīng)有0人回復(fù)
-
物理化學(xué)論文潤(rùn)色/翻譯怎么收費(fèi)?
已經(jīng)有70人回復(fù)
-
求助電催化劑制備，怎么在碳布表面生長(zhǎng)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(dòng)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)
-
河南一本高校化學(xué)，材料，化工專(zhuān)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(duì)您同樣有幫助:
- 幾何優(yōu)化
已經(jīng)有7人回復(fù)
- 新手上路，請(qǐng)教，用MS幾何優(yōu)化時(shí)，彈出優(yōu)化成功，確沒(méi)有outmol是怎么回事？
已經(jīng)有8人回復(fù)
- 幾何優(yōu)化 收斂問(wèn)題
已經(jīng)有6人回復(fù)
- 使用混合基組進(jìn)行優(yōu)化 出錯(cuò)，請(qǐng)各位大蝦指點(diǎn)！
已經(jīng)有14人回復(fù)
- Gaussian幾何優(yōu)化后的鍵長(zhǎng)不合理
已經(jīng)有41人回復(fù)
- G09 TDDFT優(yōu)化第一激發(fā)三重態(tài)的幾何 多重度如何寫(xiě)
已經(jīng)有11人回復(fù)
- 利用CASTEP對(duì)建立的晶胞進(jìn)行幾何優(yōu)化的問(wèn)題 （急！�。。�
已經(jīng)有13人回復(fù)
- 【求助】CASTEP模塊幾何優(yōu)化失敗，求解決方案。失敗原因詳見(jiàn)本帖內(nèi)容
已經(jīng)有32人回復(fù)
- 【求助】用DFT-D算法不能優(yōu)化分子的幾何結(jié)構(gòu)啊，不知道哪里出錯(cuò)了呢
已經(jīng)有5人回復(fù)
- 【求助】幾何優(yōu)化問(wèn)題
已經(jīng)有25人回復(fù)
- 【求助】TDDFT可以優(yōu)化激發(fā)態(tài)幾何嗎
已經(jīng)有7人回復(fù)
- 【求助】siesta中關(guān)于幾何結(jié)構(gòu)優(yōu)化的問(wèn)題【完結(jié)】
已經(jīng)有17人回復(fù)
- 【求助】castep幾何優(yōu)化收斂的問(wèn)題
已經(jīng)有11人回復(fù)
lihb734
鐵桿木蟲(chóng) (職業(yè)作家)
站在計(jì)算化學(xué)入門(mén)的門(mén)檻上
- QC強(qiáng)帖: 2
- 應(yīng)助: 132 (高中生)
- 金幣: 7495.4
- 散金: 9378
- 紅花: 74
- 帖子: 3107
- 在線: 1177.3小時(shí)
- 蟲(chóng)號(hào): 448403
- 注冊(cè): 2007-11-01
- 性別: GG
- 專(zhuān)業(yè): 理論和計(jì)算化學(xué)
★ ★ ★ ★
小木蟲(chóng)(金幣+0.5):給個(gè)紅包，謝謝回帖交流
loovfnd(金幣+3):整成英文，太難懂了。 2010-07-29 13:52:15
小木蟲(chóng)(金幣+0.5):給個(gè)紅包，謝謝回帖交流
loovfnd(金幣+3):整成英文，太難懂了。 2010-07-29 13:52:15
|
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. |
2樓2010-07-29 10:18:25
lihb734
鐵桿木蟲(chóng) (職業(yè)作家)
站在計(jì)算化學(xué)入門(mén)的門(mén)檻上
- QC強(qiáng)帖: 2
- 應(yīng)助: 132 (高中生)
- 金幣: 7495.4
- 散金: 9378
- 紅花: 74
- 帖子: 3107
- 在線: 1177.3小時(shí)
- 蟲(chóng)號(hào): 448403
- 注冊(cè): 2007-11-01
- 性別: GG
- 專(zhuān)業(yè): 理論和計(jì)算化學(xué)
3樓2010-07-29 10:19:10
lixiaona158
木蟲(chóng) (著名寫(xiě)手)
自由人
- 應(yīng)助: 1 (幼兒園)
- 金幣: 2664.3
- 散金: 160
- 紅花: 7
- 帖子: 1583
- 在線: 158.7小時(shí)
- 蟲(chóng)號(hào): 473345
- 注冊(cè): 2007-12-05
- 專(zhuān)業(yè): 理論和計(jì)算化學(xué)
4樓2010-07-29 10:36:46
quantumor
金蟲(chóng) (著名寫(xiě)手)
快樂(lè)兔子
- 應(yīng)助: 13 (小學(xué)生)
- 金幣: 8506.3
- 散金: 10
- 紅花: 14
- 帖子: 1898
- 在線: 215.9小時(shí)
- 蟲(chóng)號(hào): 630331
- 注冊(cè): 2008-10-19
- 性別: GG
- 專(zhuān)業(yè): 理論和計(jì)算化學(xué)
- 管轄: 量子化學(xué)
認(rèn)真拜讀了。 5樓2010-07-29 16:05:34
lihb734
鐵桿木蟲(chóng) (職業(yè)作家)
站在計(jì)算化學(xué)入門(mén)的門(mén)檻上
- QC強(qiáng)帖: 2
- 應(yīng)助: 132 (高中生)
- 金幣: 7495.4
- 散金: 9378
- 紅花: 74
- 帖子: 3107
- 在線: 1177.3小時(shí)
- 蟲(chóng)號(hào): 448403
- 注冊(cè): 2007-11-01
- 性別: GG
- 專(zhuān)業(yè): 理論和計(jì)算化學(xué)
6樓2010-07-29 21:55:50
lixiaona158
木蟲(chóng) (著名寫(xiě)手)
自由人
- 應(yīng)助: 1 (幼兒園)
- 金幣: 2664.3
- 散金: 160
- 紅花: 7
- 帖子: 1583
- 在線: 158.7小時(shí)
- 蟲(chóng)號(hào): 473345
- 注冊(cè): 2007-12-05
- 專(zhuān)業(yè): 理論和計(jì)算化學(xué)
7樓2010-08-02 10:33:06
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 lixiaona158 的主題更新
| 7 | 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] 297求調(diào)劑 +3 | 喜歡還是不甘心 2026-03-20 | 3/150 |
|
|---|---|---|---|---|
|
[考研] 材料學(xué)碩333求調(diào)劑 +3 | 北道巷 2026-03-18 | 3/150 |
|
|
|
[考研] 313求調(diào)劑 +4 | 肆叁貳壹22 2026-03-19 | 4/200 |
|
|
|
[考研] 299求調(diào)劑 +4 | 某某某某位 2026-03-21 | 4/200 |
|
|
|
[考研] 求調(diào)劑 +3 | .m.. 2026-03-21 | 4/200 |
|
|
|
[考研] 0805材料320求調(diào)劑 +3 | 深海物語(yǔ) 2026-03-20 | 3/150 |
|
|
|
[考研] 一志愿 西北大學(xué) ，070300化學(xué)學(xué)碩，總分287，雙非一本，求調(diào)劑。 +3 | 晨昏線與星海 2026-03-18 | 3/150 |
|
|
|
[考研] 一志愿重慶大學(xué)085700資源與環(huán)境專(zhuān)碩，總分308求調(diào)劑 +3 | 墨墨漠 2026-03-18 | 3/150 |
|
|
|
[考研] 一志愿中海洋材料工程專(zhuān)碩330分求調(diào)劑 +8 | 小材化本科 2026-03-18 | 8/400 |
|
|
|
[考研] 330求調(diào)劑 +4 | 小材化本科 2026-03-18 | 4/200 |
|
|
|
[考研] 304求調(diào)劑 +7 | 司空. 2026-03-18 | 7/350 |
|
|
|
[考研] 288求調(diào)劑 +16 | 于海海海海 2026-03-19 | 16/800 |
|
|
|
[考研] 0817 化學(xué)工程 299分求調(diào)劑 有科研經(jīng)歷 有二區(qū)文章 +22 | rare12345 2026-03-18 | 22/1100 |
|
|
|
[考研] 289求調(diào)劑 +6 | 懷瑾握瑜l 2026-03-20 | 6/300 |
|
|
|
[考研] 261求B區(qū)調(diào)劑，科研經(jīng)歷豐富 +3 | 牛奶很忙 2026-03-20 | 4/200 |
|
|
|
[考研] 環(huán)境工程調(diào)劑 +9 | 大可digkids 2026-03-16 | 9/450 |
|
|
|
[考研] 085601材料工程專(zhuān)碩求調(diào)劑 +10 | 慕寒mio 2026-03-16 | 10/500 |
|
|
|
[考研] 328求調(diào)劑，英語(yǔ)六級(jí)551，有科研經(jīng)歷 +4 | 生物工程調(diào)劑 2026-03-16 | 12/600 |
|
|
|
[考研] 301求調(diào)劑 +4 | A_JiXing 2026-03-16 | 4/200 |
|
|
|
[考研] 有沒(méi)有道鐵/土木的想調(diào)劑南林，給自己招師弟中～ +3 | TqlXswl 2026-03-16 | 7/350 |
|