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 3 comments of David W. O. de Sousa

Normalized (cartesian) overlap integrals

> For AO overlap, if you use spheric integral instead of cartesian, you will get the desired 1.0 diagonal. I realized that after I opened the issue. > For some...

Add some more accessible note that the first 20 zeros in env are important.

@MarcusTL12 I am trying to implement the integrals from libcint in my program (my program is in fortran and I don't know much about C) and indeed I didn't understand...

Segmentation fault when sampling determinants

Hi @hczhai . I tried to run the script from #93, but I got the error `AttributeError: 'DMRGDriver' object has no attribute 'get_csf_coefficients'`. Is this feature from a recent update?...