Cusp correction should be independent of basis set
- Dominant language
- C++
- Stars
- 403
- Forks
- 154
- Avg merge
- 1d 13h
- Merged PRs (30d)
- 90
Description
The current cusp correction implementation requires (1) gaussian basis sets and (2) the orbitals described by these basis sets are put on a numerical grid (transform=yes). Since transform=yes introduces an approximation, the implementation should be independent of this latter setting and ideally totally independent of basis set. This is a plumbing/design issue because the cusp correction algorithm is based on the computed value of the wavefunction.
Contributor guide
Research direction
The issue names no files, tests, or entry points. Begin by locating the cusp-correction implementation and tracing how the computed wavefunction depends on Gaussian basis sets and transform=yes; done means the correction works independently of transform=yes and, ideally, of the basis set.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- hpc
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100