Skip to content

OpenCAP 1.2.5
Compare
Choose a tag to compare
@gayverjr gayverjr released this 29 Jun 04:42
· 18 commits to main since this release
v1.2.5
747f661

Minor release.

Bug fixes:

  • Fixed bug with Columbus parser when the first matrix element is 0.

New features:

  • Introduced thresh keyword, which is aimed at alleviating the failure to allocate the grid when there are extremely diffuse functions in the basis set (e.g. fake IP orbitals). These orbitals also caused issues with analytical integration of box CAPs. GTOs with exponents smaller than 1E-{thresh} will be discarded for numerical/analytical integration.
  • get_density function of the CAP class returns the desired TDM in Molden ordering
Assets 2
Loading