| 查看: 3459 | 回复: 15 | ||||
wutongshun金虫 (正式写手)
|
[求助]
用高斯09计算的tddft方法优化激发态出现问题如何解决？
|
|||
|
用高斯09计算的tddft方法优化激发态 #p opt=maxcyc=300 td(triplets,nstates=6,root=1) b3lyp/genecp 1 3 出错信息是： You need to solve for more vectors in order to follow this state. Error termination via Lnk1e in /public1/soft/Gauss09/g09/l914.exe at Tue Apr 26 04:00:18 2011. 请教达人，如何解决？ |
回复此楼» 收录本帖的淘帖专辑推荐
 Gaussian |
» 猜你喜欢
304求调剂
已经有6人回复
-
304求调剂
已经有2人回复
-
物理化学论文润色/翻译怎么收费?
已经有257人回复
-
一志愿985中药学306，求调剂
已经有0人回复
-
河南一本高校化学，材料，化工专业招收研究生
已经有0人回复
-
大连海事大学船舶洁净能源研究中心2026年博士研究生招生启事
已经有10人回复
-
2026年湘潭大学接收化学工程与技术相关方向学术型硕士研究生调剂生
已经有1人回复
-
2026湖北师范大学化学化工学院招收硕士研究生调剂
已经有0人回复
-
2026湖北师范大学化学化工学院招收研究生调剂
已经有0人回复
-
2026湖北师范大学化学化工学院硕士研究生调剂
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 配置一台1万左右的计算机跑Fortran程序以及高斯的计算
已经有8人回复
- 高斯计算激发态并行问题
已经有6人回复
- 用TDDFT优化激发态 l914 错误，怎么解决啊？
已经有6人回复
- [求助]：高斯中的CIS是否能够优化开壳层的激发态结构，例如双重态，四重态的激发态
已经有8人回复
- 【求助】TDDFT方法优化激发态问题
已经有5人回复
- 【求助】高斯09优化激发态几何后算频率出错。求教改正方案。
已经有4人回复
- 【求助】TDDFT优化激发态是否一定要用基态构型做为输入构型
已经有5人回复
- 【求助】请教高手，如何用高斯09的tddft方法计算激发态
已经有7人回复
- 【求助】用TDDFT优化出来激发态之后的布居分析
已经有20人回复
- 【求助】关于TDDFT计算激发态的问题
已经有7人回复
- 【求助】单重激发态的高斯算法
已经有29人回复
pwzhou
铁杆木虫 (正式写手)
- QC强帖: 2
- 应助: 51 (初中生)
- 金币: 7551.4
- 散金: 13
- 红花: 14
- 帖子: 412
- 在线: 316.9小时
- 虫号: 56225
- 注册: 2005-01-07
- 性别: GG
- 专业: 化学动力学
【答案】应助回帖
wutongshun(金币+1): 2011-04-26 12:40:52
|
我再把Gaussian公司的回信附上来，希望这是最后一次有人问这个问题，我实在不记得这已经是多少次有人问这一个同样的问题了。问问题之前搜索一下很难吗？ 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. |
3楼2011-04-26 12:02:55
lihb734
铁杆木虫 (职业作家)
站在计算化学入门的门槛上
- QC强帖: 2
- 应助: 132 (高中生)
- 金币: 7495.4
- 散金: 9378
- 红花: 74
- 帖子: 3107
- 在线: 1177.3小时
- 虫号: 448403
- 注册: 2007-11-01
- 性别: GG
- 专业: 理论和计算化学
7楼2011-04-26 12:46:54
11楼2011-05-19 19:02:18
lihb734
铁杆木虫 (职业作家)
站在计算化学入门的门槛上
- QC强帖: 2
- 应助: 132 (高中生)
- 金币: 7495.4
- 散金: 9378
- 红花: 74
- 帖子: 3107
- 在线: 1177.3小时
- 虫号: 448403
- 注册: 2007-11-01
- 性别: GG
- 专业: 理论和计算化学
2楼2011-04-26 11:56:19
wutongshun
金虫 (正式写手)
- 应助: 4 (幼儿园)
- 金币: 1654.7
- 散金: 49
- 红花: 3
- 帖子: 303
- 在线: 116.1小时
- 虫号: 542858
- 注册: 2008-04-10
- 性别: GG
- 专业: 无机材料化学
4楼2011-04-26 12:09:21
wutongshun
金虫 (正式写手)
- 应助: 4 (幼儿园)
- 金币: 1654.7
- 散金: 49
- 红花: 3
- 帖子: 303
- 在线: 116.1小时
- 虫号: 542858
- 注册: 2008-04-10
- 性别: GG
- 专业: 无机材料化学
5楼2011-04-26 12:14:09
wutongshun
金虫 (正式写手)
- 应助: 4 (幼儿园)
- 金币: 1654.7
- 散金: 49
- 红花: 3
- 帖子: 303
- 在线: 116.1小时
- 虫号: 542858
- 注册: 2008-04-10
- 性别: GG
- 专业: 无机材料化学
6楼2011-04-26 12:21:02
lihb734
铁杆木虫 (职业作家)
站在计算化学入门的门槛上
- QC强帖: 2
- 应助: 132 (高中生)
- 金币: 7495.4
- 散金: 9378
- 红花: 74
- 帖子: 3107
- 在线: 1177.3小时
- 虫号: 448403
- 注册: 2007-11-01
- 性别: GG
- 专业: 理论和计算化学
8楼2011-04-26 12:48:29
wutongshun
金虫 (正式写手)
- 应助: 4 (幼儿园)
- 金币: 1654.7
- 散金: 49
- 红花: 3
- 帖子: 303
- 在线: 116.1小时
- 虫号: 542858
- 注册: 2008-04-10
- 性别: GG
- 专业: 无机材料化学
9楼2011-04-27 21:30:29
huangshp
金虫 (小有名气)
- 应助: 3 (幼儿园)
- 金币: 3476.9
- 散金: 2
- 红花: 1
- 帖子: 265
- 在线: 159.6小时
- 虫号: 748725
- 注册: 2009-04-14
- 性别: MM
- 专业: 理论和计算化学
10楼2011-05-19 16:52:54
40