| 查看: 181 | 回复: 0 | |||||
| 当前主题已经存档。 | |||||
ggdh专家顾问 (正式写手)
|
[交流]
【求助】如何改变TD的收敛标准
|
||||
|
下面是一次iteration 可以看到Root1到root5的Excitation Energies 改变都基本上可以忽略了，但是程序认为只有root3收敛了 我想问问怎么才能改变收敛标准呢，这样可能会快很多。 Iteration 18 Dimension 162 NMult 162 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 8. CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 8. CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8. Root 1 not converged, maximum delta is 0.000066525519282 Root 2 not converged, maximum delta is 0.000066526185801 Root 3 has converged. Root 4 not converged, maximum delta is 0.000302834552993 Root 5 not converged, maximum delta is 0.002289412477899 Excitation Energies [eV] at current iteration: Root 1 : 1.749229786078725 Change is -0.000000000112960 Root 2 : 1.749229935585979 Change is -0.000000000013483 Root 3 : 1.749751170799331 Change is -0.000000000000620 Root 4 : 2.311710527791209 Change is -0.000000006250804 Root 5 : 2.313727482307268 Change is -0.000000048454816 [ Last edited by ggdh on 2009-11-17 at 14:43 ] |
回复此楼» 猜你喜欢
招贤纳博（已结束）
已经有28人回复
-
表征测试机构后台私聊我
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有111人回复
-
Coordination Chemistry Reviews
已经有1人回复
-
请问现在还有电池材料方向的博导招人吗
已经有2人回复
