wzkchem5 发表于 2023-8-15 17:25
没问题，这个报错和电荷没有丝毫关系，只和基函数数目有关系

好，非常感谢！

九月九 发表于 2023-8-15 09:45
找到了，谢谢！另外想请问一下，我的电荷设置没有问题吧？一直对这个比较不确定。
This is done for the ...

没问题，这个报错和电荷没有丝毫关系，只和基函数数目有关系

wzkchem5 发表于 2023-8-15 16:13
看一下orca手册的gCP相关章节，提了这个警告的成因以及什么时候需要管

找到了，谢谢！另外想请问一下，我的电荷设置没有问题吧？一直对这个比较不确定。
This is done for the user convenience. It enables the computation of molecules that has un-parametrized
elements. If only one or a few atoms in a larger molecule is treated inaccurate or not at all the error can
be expected to be small. In case of a mismatch between the ORCA basis set and the selected basis set for
gCP another warning is printed. This was done on purpose in the example above (GCP(hf/minis) instead of
GCP(hf/sv)). This is meant to be a safety check. However, a small deviation may cause only a minor error
(be careful nonetheless!). Use your own judgment if you want to use an unparametrized basis sets: Number
of basis functions and exponents should be very similar!

看一下orca手册的gCP相关章节，提了这个警告的成因以及什么时候需要管