| 查看: 1235 | 回复: 6 | |||
lixiaona158木虫 (著名写手)
自由人
|
[交流]
【求助】使用TDDFT优化几何出错 已有3人参与
|
|
输入： %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 输出： 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 各位帮我看看怎么回事。我用同样的方法优化了好几个体系都没有错，只有这个出了错误，不知道怎么改。 |
回复此楼» 猜你喜欢
高效微纳米储能材料与产业化推进实验室 苏州 招收硕士研究生（含调剂）
已经有2人回复
-
化学化工学院 招收化工、化学、材料等相关方向研究生（学硕、专硕都有调剂名额）
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有51人回复
-
高效微纳米储能材料与产业化推进实验室 苏州 招收硕士研究生（含调剂）
已经有0人回复
-
温州大学新能源材料微观溯源课题组招收2026级博士研究生（材料、化学方向）
已经有6人回复
-
哈尔滨工业大学（深圳）绿色化学团队招收2026年秋季入学博士生
已经有11人回复
-
材料与化工 323 英一+数二+物化，一志愿：哈工大 本人本科双一流
已经有5人回复
-
26申博
已经有2人回复
-
澳大利亚昆士兰科技大学PhD博士奖学金
已经有0人回复
-
巴黎西岱大学（Université Paris Cité）Fayna MAMMERI 导师寻找CSC公派博士生
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 几何优化
已经有7人回复
- 新手上路，请教，用MS几何优化时，弹出优化成功，确没有outmol是怎么回事？
已经有8人回复
- 几何优化 收敛问题
已经有6人回复
- 使用混合基组进行优化 出错，请各位大虾指点！
已经有14人回复
- Gaussian几何优化后的键长不合理
已经有41人回复
- G09 TDDFT优化第一激发三重态的几何 多重度如何写
已经有11人回复
- 利用CASTEP对建立的晶胞进行几何优化的问题 （急！！！）
已经有13人回复
- 【求助】CASTEP模块几何优化失败，求解决方案。失败原因详见本帖内容
已经有32人回复
- 【求助】用DFT-D算法不能优化分子的几何结构啊，不知道哪里出错了呢
已经有5人回复
- 【求助】几何优化问题
已经有25人回复
- 【求助】TDDFT可以优化激发态几何吗
已经有7人回复
- 【求助】siesta中关于几何结构优化的问题【完结】
已经有17人回复
- 【求助】castep几何优化收敛的问题
已经有11人回复
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
★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
loovfnd(金币+3):整成英文，太难懂了。 2010-07-29 13:52:15
小木虫(金币+0.5):给个红包，谢谢回帖交流
loovfnd(金币+3):整成英文，太难懂了。 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楼2010-07-29 10:18:25
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
3楼2010-07-29 10:19:10
lixiaona158
木虫 (著名写手)
自由人
- 应助: 1 (幼儿园)
- 金币: 2664.3
- 散金: 160
- 红花: 7
- 帖子: 1583
- 在线: 158.7小时
- 虫号: 473345
- 注册: 2007-12-05
- 专业: 理论和计算化学
4楼2010-07-29 10:36:46
quantumor
金虫 (著名写手)
快乐兔子
- 应助: 13 (小学生)
- 金币: 8506.3
- 散金: 10
- 红花: 14
- 帖子: 1898
- 在线: 215.9小时
- 虫号: 630331
- 注册: 2008-10-19
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 量子化学
认真拜读了。 5楼2010-07-29 16:05:34
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
6楼2010-07-29 21:55:50
lixiaona158
木虫 (著名写手)
自由人
- 应助: 1 (幼儿园)
- 金币: 2664.3
- 散金: 160
- 红花: 7
- 帖子: 1583
- 在线: 158.7小时
- 虫号: 473345
- 注册: 2007-12-05
- 专业: 理论和计算化学
7楼2010-08-02 10:33:06
