标题: 做PbB2O-的阴离子中的硼铅多键，我用CCSD/AVTZ做结构优化时总是不收敛 [打印本页] 作者Author: AnswerJ 时间: 2024-5-21 16:28 标题: 做PbB2O-的阴离子中的硼铅多键，我用CCSD/AVTZ做结构优化时总是不收敛 各位老师，我是在做PbB2O-的阴离子中的硼铅多键，我用CCSD/AVTZ做结构优化时总是不收敛，用了解决不收敛的解决办法但是没什么用，我也是新学对里面的原理不理解，这是我的输入和输出文件：
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作者Author: wzkchem5 时间: 2024-5-21 16:32
这不是不收敛问题，真正的报错信息是这一条
Consistency failure #1 in FindCO.
自己在http://bbs.keinsci.com/forum.php ... fication&page=1里面搜作者Author: paramecium86 时间: 2024-5-21 18:56
不是收敛的问题。因为你的自定义基组没写对的问题。
“
Warning! B atom 2 has 5 valence electrons but only 0 basis functions.
This is less than a minimal basis set!
Warning! B atom 3 has 5 valence electrons but only 0 basis functions.
This is less than a minimal basis set!
Warning! O atom 4 has 8 valence electrons but only 0 basis functions.
This is less than a minimal basis set!
”