| 查看: 2009 | 回复: 6 | |||
[交流]
【求助】请教各位大侠,做吸收光谱时不收敛 已有3人参与
|
|
我做吸收光谱时总出现Davidson failed to converge within maximum sub-space dimensions.,我都计算了有将近10天了,敬请各位大侠帮我支招,非常感谢.下面是我使用的方法 方法:#B3LYP/6-31G* TD(Triplets,NStates=10) Test 以下是部分输出文件: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 40 CISAX will form 40 AO SS matrices at one time. New state 5 was old state 8 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 7 New state 9 was old state 10 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 60 New state 2 was old state 5 New state 4 was old state 2 New state 5 was old state 4 New state 6 was old state 9 New state 7 was old state 6 New state 8 was old state 7 New state 9 was old state 8 No map to state 10 Iteration 3 Dimension 80 NMult 80 New state 6 was old state 9 New state 7 was old state 6 New state 8 was old state 10 New state 9 was old state 7 New state 10 was old state 8 Iteration 4 Dimension 100 NMult 100 New state 1 was old state 6 No map to state 2 New state 3 was old state 6 No map to state 4 No map to state 5 New state 6 was old state 1 New state 7 was old state 2 New state 8 was old state 3 New state 9 was old state 4 New state 10 was old state 5 Iteration 5 Dimension 120 NMult 120 Renormalizing I= 8 Err= 2.73D-01 Renormalizing I= 9 Err= 3.65D+00 Renormalizing I= 21 Err= 8.03D-01 Renormalizing I= 23 Err= 4.10D+00 Renormalizing I= 25 Err= 1.34D+01 Renormalizing I= 31 Err= 3.43D+01 Renormalizing I= 32 Err= 3.40D+01 Renormalizing I= 33 Err= 1.92D+02 New state 3 was old state 1 New state 5 was old state 2 New state 6 was old state 2 New state 7 was old state 3 New state 8 was old state 6 New state 9 was old state 4 New state 10 was old state 7 Iteration 6 Dimension 140 NMult 140 New state 2 was old state 1 New state 3 was old state 6 New state 4 was old state 2 New state 5 was old state 3 New state 7 was old state 4 New state 8 was old state 5 New state 9 was old state 1 New state 10 was old state 3 Iteration 7 Dimension 160 NMult 160 New state 3 was old state 2 New state 5 was old state 2 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 7 New state 9 was old state 8 New state 10 was old state 8 Iteration 8 Dimension 180 NMult 180 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 4 New state 7 was old state 5 Iteration 9 Dimension 200 NMult 200 Renormalizing I= 17 Err= 4.64D-01 Renormalizing I= 18 Err= 7.11D+00 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 6 New state 9 was old state 6 New state 10 was old state 9 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: |
回复此楼» 猜你喜欢
深圳理工大学招聘AI4Science与分子模拟方向科研人员
已经有0人回复
-
全奖博士 英国利物浦大学 × 台湾清华大学 联合培养
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有231人回复
-
寻博导
已经有13人回复
-
基金正文30页指的是报告正文还是整个申请书
已经有9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
-
澳大利亚昆士兰科技大学PhD博士奖学金
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 请教大家关于一个自洽出错的问题Input/output error
已经有8人回复
- gaussian09 用TD－DFT方法 可以算周期体系的吸收光谱吗
已经有5人回复
- 用Gaussian计算Raman总是报错，大虾帮我看看
已经有3人回复
- VASP 中离子的能量如何计算
已经有12人回复
- 压强大的时候不收敛，请教原因
已经有9人回复
- ansys结果不收敛 怎么办
已经有1人回复
- Fluent连续性方程不收敛
已经有13人回复
- ansys接触计算不收敛问题
已经有16人回复
- 出现四个yes 却出现不收敛 9999错误
已经有18人回复
- 各位大侠请问碳材料中的Raman光谱峰中的2D峰
已经有19人回复
- 在用fluent做仿真模拟时，连续性和哪些因素有关？谢谢各位大侠
已经有8人回复
- 层流模型计算湍流 是否导致不收敛
已经有12人回复
- 请教 matlab关于优化设置及应用到 isqnonlin的一些难点。
已经有4人回复
- cl-neb结果不收敛
已经有19人回复
- Gaussian算吸收光谱出错问题请教
已经有8人回复
- 求ADF输出文件的说明
已经有3人回复
- 【求助】计算界面，总不收敛，请教如何处理？
已经有5人回复
- 【求助】请各位大侠帮帮忙，求助氟化学方面的资料
已经有5人回复
- 【求助】对于难收敛的体系
已经有9人回复
- 【求助成功】请教：castep计算结果中2*Integrated Spin Density的意义？
已经有10人回复
- 【求助】合成氨过程模拟 结果错误，怎么办？并问下如何修改收敛次数！【已解决】
已经有11人回复
- 【求助】急问各位大侠，在FLUENT中既有层流又有湍流应该选择哪种计算模型，K-e模型适�
已经有14人回复
yjcmwgk
禁虫 (文坛精英)
密度泛函·小卒
- QC强帖: 38
- 应助: 165 (高中生)
- 贵宾: 16.999
- 金币: 554.6
- 散金: 39880
- 红花: 395
- 沙发: 2
- 帖子: 10406
- 在线: 1528.1小时
- 虫号: 448368
- 注册: 2007-11-01
- 专业: 理论和计算化学
- 管辖: 科研工具资源
2楼2009-08-27 16:09:46
3楼2009-08-27 18:02:40
杨瑞09
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 3461.2
- 散金: 30
- 红花: 1
- 帖子: 432
- 在线: 136.4小时
- 虫号: 879281
- 注册: 2009-10-21
- 专业: 无机材料化学
4楼2011-03-02 09:13:24
5楼2011-03-03 11:10:45
6楼2017-05-15 17:20:17
7楼2017-05-15 17:23:04
