Paul W. Ayers
Paul W. Ayers
https://github.com/theochem/B3DB/security/dependabot/2
Currently we don't support ECPs in `gbasis`. It would be nice to do that. Given the (new) strategy of falling back on a non-Python implementation where available as necessary, it...
**Is your feature request related to a problem? Please describe.** The goal is to be able to evaluate the spherically-averaged density, its derivatives, and the kinetic-energy density for an atom....
For the electrostatic potential and several other things we are doing, it would be helpful to be able to compute the 1-electron "electron-nuclear" attraction integrals for each point separately. That...
Currently, we allow weights for each dimension, and then use a (diagonal) weight matrix. In some applications in quantum mechanics, it would be useful to have a positive semidefinite weight...
**Is there a specific integral/formula that you would like implemented?** We currently have the Ehrenfest Force/Hessian implemented using the virial theorem (via the stress tensor). It would be nice to...
## Description Use screening based on the overlap between basis functions to improve performance. ## :books: Package Description and Impact For large molecules, textbook expressions for quantities expanded in Gaussian...
**Is your feature request related to a problem? Please describe.** We need to be very clear about units. If I'm not mistaken, *everything* in `GBasis` is in atomic units. While...
We should add the extra molecules from B3cls to B3DB when we finish that work.
Make an evil example. The idea would be to find an important function (from the literature) and then sample it *very* nonuniformly. We could try the model in the (retracted,...