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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 5 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]激发态计算的问题

在算激发态的时候，一共算３００个激发态．用的是TDB3LYP方法
但是还有一些没有收敛
比如：Root 123 not converged, maximum delta is 0.001650606007263
Root 124 not converged, maximum delta is 0.002179839806950
Root 125 has converged.
Root 126 has converged.
Root 127 has converged.
Root 128 has converged.
Root 129 has converged.
Root 130 has converged.
Root 131 has converged.
Root 132 has converged.
Root 133 has converged.
Root 134 has converged.
Root 135 has converged.
Root 136 has converged.
Root 137 has converged.
Root 138 has converged.
Root 139 has converged.
Root 140 has converged.
Root 141 has converged.
Root 142 has converged.
Root 143 has converged.
Root 144 has converged.
Root 145 has converged.
Root 146 has converged.
Root 147 has converged.
Root 148 not converged, maximum delta is 0.002592493742990
Root 149 not converged, maximum delta is 0.001858597423342
Root 150 has converged.
Root 151 not converged, maximum delta is 0.001778513473298
Root 152 has converged.
但是后面却出现：
Convergence on energies, max DE= 2.36D-06.
Convergence on expansion vectors.，然后开始进入基态到激发态的跃迁偶极距这些性质的输出，请问这样是合理的吗？
不知道问题说明清楚了没有,希望大家帮个忙

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