Evaluate AOs at a given point in space
C++incremental
There is currently no way to evaluate the values of the basis set AOs at an arbitrary point in space, $\chi(\mathbf{r})$. A functionality such as [`eval_gto` in pyscf](https://pyscf.org/_modules/pyscf/gto/eval_gto.html) is crucial.
关闭于 2025-04-18 1 条评论