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javy金虫 (正式写手)
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[交流]
【求助】[求助]激发态计算
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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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