Skip to content

OpenCAP 1.1.1
Compare
Choose a tag to compare
@gayverjr gayverjr released this 07 Jul 03:29
· 117 commits to main since this release
1.1.1
b481c88

Bug fixes and improvements

Bug fixes

  • PyOpenCAP exits instead of hangs when grid can't be allocated
  • Parse OpenMolcas effective Hamiltonian with no energy shift

Improvements

  • CAP is no longer assumed to be symmetric when densities aren't available, instead the conjugate transpose is used.
  • Rotation matrix is parsed from OpenMolcas output files, and used to rotate the effective Hamiltonian into the rotated basis
  • Increased compatibility with Q-Chem outputs for analysis module
  • Can compute multiple CAPs with one CAP object in PyOpenCAP after densities are stored
Assets 2
Loading