David W. O. de Sousa

icon indicating an email [email protected]

icon location State College, Pennsylvania icon location Theoretical and computational chemist, Python enthusiast.

Results 2 issues of David W. O. de Sousa

Normalized (cartesian) overlap integrals

3 comment

Hi. I am trying to understand the logic behind the way libcint calculates overlap integrals. For example, I am using as test the water molecule in the cc-pVDZ basis (coordinates...

Segmentation fault when sampling determinants

3 comment

Hi, I am revisiting the calculations from Issue #52 . I am trying to do the same thing (sampling the CI determinant coefficients) for a bigger system, but the program...