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【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 javy 的 1 个金币

javy

金虫 (正式写手)

应助: 2 (幼儿园)
金币: 1442.5
红花: 1
帖子: 340
在线: 123.2小时
虫号: 419009
注册: 2007-07-04
性别: MM
专业: 理论和计算化学

[交流] 【求助】[求助]激发态计算

我用TDDFT计算激发态,激发态循环了很多轮后,root n 仍然不收敛
New state    1 was old state    7
Root    1 not converged, maximum delta is 0.251443829354042
New state    2 was old state    1
Root    2 not converged, maximum delta is 0.045970393439708
New state    3 was old state    2
Root    3 not converged, maximum delta is 0.044955211921362
New state    4 was old state    3
Root    4 not converged, maximum delta is 0.007719233998740
New state    5 was old state    4
Root    5 not converged, maximum delta is 0.003382473398399
New state    6 was old state    5
Root    6 has converged.
New state    7 was old state    6
Root    7 not converged, maximum delta is 0.006819647679039
Root    8 not converged, maximum delta is 0.053935086420121
Root    9 not converged, maximum delta is 0.003569584480183
Root    10 not converged, maximum delta is 0.003582073368489
New state    11 was old state    18
Root    11 not converged, maximum delta is 0.123843250609172
New state    12 was old state    11
Root    12 not converged, maximum delta is 0.009999651470818
New state    13 was old state    12
Root    13 not converged, maximum delta is 0.142382253855985
New state    14 was old state    13
Root    14 not converged, maximum delta is 0.067906975343592
New state    15 was old state    13
Root    15 not converged, maximum delta is 0.221693654319425
New state    16 was old state    14
Root    16 not converged, maximum delta is 0.001082893181765
New state    17 was old state    15
Root    17 not converged, maximum delta is 0.001511658134746
New state    18 was old state    16
Root    18 not converged, maximum delta is 0.003004519756381
New state    19 was old state    17
Root    19 not converged, maximum delta is 0.003711179766904
New state    20 was old state    19
Root    20 not converged, maximum delta is 0.009672604084542
New state    21 was old state    20
Root    21 has converged.
New state    22 was old state    21
Root    22 not converged, maximum delta is 0.003525236103090
New state    23 was old state    22
Root    23 not converged, maximum delta is 0.001707483511672
New state    24 was old state    23
Root    24 not converged, maximum delta is 0.001661677618541
New state    25 was old state    24
Root    25 not converged, maximum delta is 0.002377297075245
New state    26 was old state    25

Excitation Energies [eV] at current iteration:
Root    1 :    1.152404432258323 Change is -2.087923304112845
Root    2 :    1.777024702057243 Change is 1.550111218138444
Root    3 :    2.288319064430247 Change is -0.165803405241947
Root    4 :    2.593843321557278 Change is -0.000543909374264
Root    5 :    2.772686732387203 Change is -0.000396172424956
Root    6 :    3.138900792338021 Change is -0.000074895433960
Root    7 :    3.147068636621701 Change is 0.000585894640333
Root    8 :    3.258193095997272 Change is -0.003904481660426
Root    9 :    3.381419838059790 Change is -0.000007854898514
Root    10 :    3.384787598174493 Change is -0.000030536424931
Root    11 :    3.535261214166366 Change is -0.274970265260451
Root    12 :    3.580326757905066 Change is 0.000298002930028
Root    13 :    3.658497832884762 Change is -0.002456518417542
Root    14 :    3.664468070732189 Change is -0.002110398100678
Root    15 :    3.669693121473263 Change is 0.003114652640396
Root    16 :    3.723406496938821 Change is -0.000005871219116
Root    17 :    3.728307542781308 Change is -0.000003424969056
Root    18 :    3.734689030818180 Change is 0.000001707096087
Root    19 :    3.745829350310086 Change is 0.000003483203660
Root    20 :    3.827634131296653 Change is -0.000148770668368
Root    21 :    3.962557562107450 Change is -0.000044291942120
Root    22 :    4.003149485489370 Change is -0.000238687451758
Root    23 :    4.040783765182418 Change is -0.000040663630044
Root    24 :    4.044403579614185 Change is -0.000021675516927
Root    25 :    4.077688372094008 Change is -0.000065605856185

不知道大家有没有碰到这样的情况,一般怎么处理的?
和初始优化的分子的结构的对称性什么的有什么关系没?如果降低SCF的收敛标准对这个有帮助吗?怎么样才能让这些态收敛?
麻烦大家了

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