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OpenCAP 1.2.1
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@gayverjr gayverjr released this 29 Mar 16:22
· 62 commits to main since this release
v1.2.1
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Learn about vigilant mode.

Bug fixes:

  • Can now parse molden files which were printed with Fortran-style D floats
  • Updated biorthogonalization procedure for CAP trajectories

New features:

  • get_ao_cap and get_overlap_mat functions now accept ordering argument to return matrix in a particular GTO ordering
  • add_tdm(s) and check_overlap_mat functions now accept "molden" ordering

General comments:

  • New example for CAP-EOM-EA-CCSD with PySCF has been added to the repository.
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