对配合物进行优化时出现问题

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喵星大佬 发表于 2020-7-3 16:11
我竟然愣了一下Dy是什么元素。。。。
看里面有没有金属-金属键，有的话用TPSS可能会好点
杂化泛函算得 ...

好滴！！非常感谢！！

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zjxitcc 发表于 2020-7-3 16:05
看起来是OK的。

非常感谢！！

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zjxitcc 发表于 2020-7-3 16:05
看起来是OK的。

No special actions if energy rises.
Defaulting to unpruned grid for atomic number  66.
Defaulting to unpruned grid for atomic number  66.
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did     9 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did     5 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did     7 forward-backward iterations
EnCoef did    26 forward-backward iterations
EnCoef did    25 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did    50 forward-backward iterations
EnCoef did    25 forward-backward iterations
EnCoef did    38 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
Rare condition: small coef for last iteration:  0.858D-15
Restarting incremental Fock formation.
EnCoef did    52 forward-backward iterations
Rare condition: small coef for last iteration:  0.000D+00
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did    19 forward-backward iterations
Rare condition: small coef for last iteration:  0.333D-15
EnCoef did    98 forward-backward iterations
Rare condition: small coef for last iteration:  0.000D+00
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did    12 forward-backward iterations
Rare condition: small coef for last iteration:  0.111D-15
EnCoef did    96 forward-backward iterations
Rare condition: small coef for last iteration:  0.000D+00
EnCoef did   100 forward-backward iterations
EnCoef did    32 forward-backward iterations
Rare condition: small coef for last iteration: -0.888D-15
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did    24 forward-backward iterations
Rare condition: small coef for last iteration: -0.111D-14
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
Restarting incremental Fock formation.
EnCoef did    24 forward-backward iterations
Rare condition: small coef for last iteration: -0.222D-15
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did    24 forward-backward iterations
Rare condition: small coef for last iteration:  0.133D-14
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did    24 forward-backward iterations
Rare condition: small coef for last iteration:  0.333D-15
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did    24 forward-backward iterations
Rare condition: small coef for last iteration:  0.999D-15
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did    24 forward-backward iterations
Rare condition: small coef for last iteration: -0.222D-15
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
Restarting incremental Fock formation.
EnCoef did    24 forward-backward iterations
Rare condition: small coef for last iteration:  0.666D-15
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did    24 forward-backward iterations
Rare condition: small coef for last iteration:  0.222D-15
EnCoef did   100 forward-backward iterations
EnCoef did   100 forward-backward iterations
EnCoef did    24 forward-backward iterations
Rare condition: small coef for last iteration:  0.133D-14

出现这种情况 知道不是错误 但是是不是意味着无法收敛啊

sobereva

你这个计算槽点太多。那文章作者9成可能是molcas的用户，而且还是CASSCF方面的资深研究者，你拿Gaussian生搬硬套显然不行
ANO-RCC-VDZP这种完全广义收缩基组在Gaussian里慢得要死
Gaussian的CASSCF做得不怎么样，收敛性差、速度慢，你拿它优化本来就不好搞的稀土配合物，几乎没什么希望
当前问题直接用合适的泛函做opt freq就完事了，你用CASSCF完全是瞎折腾

18L的信息明显是出现了SCF难收敛的情况。记得加上#P监控收敛趋势，并且仔细看
解决SCF不收敛问题的方法
http://sobereva.com/61

含稀土元素的体系是出了名的SCF难收敛，得非常耐心折腾。并且可以考虑用SCF更容易收敛的SDD大核版本的赝势+赝势基组。

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sobereva 发表于 2020-7-4 04:22
你这个计算槽点太多。那文章作者9成可能是molcas的用户，而且还是CASSCF方面的资深研究者，你拿Gaussian生 ...

啊啊啊啊啊谢谢Sob老师