10000 Release Retrospective release of 1.1 · cclib/cclib · GitHub
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Retrospective release of 1.1

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@langner langner released this 10 Feb 22:50
v1.1-retro
aff5f0d

Major changes since cclib-1.0.1

  • Support ONIOM calculations in Gaussian (Karen Hemelsoet)
  • New attribute atomcharges extracts Mulliken and Lowdin atomic charges if present
  • New attribute atomspins extracts Mulliken and Lowdin atomic spin densities if present
  • New thermodynamic attributes: freeenergy, temperature, enthalpy (Edward Holland)
  • Extract PES information: scanenergies, scancoords, scanparm, scannames (Edward Holland)
  • Many bugfixes, thanks to Björn Dahlgren, Jerome Kieffer, Pavel Solntsev, Chengju Wang and Björn Baumeier
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