24小时热门版块排行榜

返回列表

mydoing

铜虫 (初入文坛)

应助: 1 (幼儿园)
金币: 276.5
帖子: 28
在线: 71.9小时
虫号: 2998814
注册: 2014-02-26
性别: MM
专业: 凝聚态物性I:结构、力学和

[求助] 在MS里面dmol模块用TDDFT计算紫外可见光谱的输出结果问题

求助问题1 ：我用GGA BLYP计算500个跃迁，outmol中这一部分是什么意思啊？
  +++ Entering Properties Section +++
Optical excitations
Iteration:  1, roots left:500, convergence:  2.00E+00 at root: 1,  time:  1430.3m
Iteration:  2, roots left:493, convergence:  8.64E-03 at root:  496,  time:  1548.8m
Iteration:  3, roots left:378, convergence:  1.99E-02 at root:  500,  time:  1660.1m
Iteration:  4, roots left:217, convergence:  1.91E-03 at root:  500,  time:  1770.7m
Iteration:  5, roots left:169, convergence:  7.66E-04 at root:  500,  time:  1881.3m
Iteration:  6, roots left:134, convergence:  5.12E-04 at root:  497,  time:  1992.0m
Iteration:  7, roots left:148, convergence:  3.45E-04 at root:  495,  time:  2102.7m
……
后面等convergence:  1.99E-02 小到E-06范围内，迭代就会结束，然后输出500个跃迁结果。

求助问题2:其他参数一样，泛函选用PBE +TS后的计算outmol，能勉强输出500个跃迁，但是显示任务失败，outmol里有这些提示
……
Iteration: 47, roots left:  1, convergence:  1.72E-05 at root:  193,  time:  6539.0m
Iteration: 48, roots left:  1, convergence:  2.25E-05 at root:  182,  time:  6649.8m
Iteration: 49, roots left:  1, convergence:  1.05E-05 at root:  167,  time:  6760.7m
Iteration: 50, roots left:  1, convergence:  1.01E-05 at root:  166,  time:  6871.5m

Warning dvd    2048    500    540 808500    128873747500    3740
tentative result reached

以及
……
424 -> 464    4.07    4.02    305.    308.    0.149508 0.001655 0.26
449 -> 475    4.08    4.02    304.    308.    0.149812 0.000233 0.18
Message: DMol3 job failed
Error: DMol3 exiting
Error: TDDFT not converged. See "Dv max de" above for error estimate.
Error: TDDFT not converged. See "Dv max de" above for error

不知道上面这个Warning什么意思？我看help里面有以下这句话，可以用吗？会不会结果和其他不一样？When reaching TDDFT convergence is difficult, tightening the criteria of the basis coefficient thresholds can help. This means adding to the input file the following line:
Tddft_crit 1.d-5 1.d-7 1.d-5 1.d-5
This will allow a more time consuming but more exact generation of the basis vector and will generally help with the overall TDDFT convergence process.

我接触MS不太久，请各位大神帮帮忙啦。。。。。。