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Release 2.0.0
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@reiher-research-group reiher-research-group released this 15 May 11:09
· 9 commits to master since this release
2.0.0
0c2c78a

Changes:

  • Add support for internal coordinates
  • Add interface to Gaussian
  • Improve ORCA interface (and make compatible with ORCA 4.2.0)
  • Add BFGS optimizer and G-DIIS convergence accelerator
  • Improve Bofill transition state search algorithm
  • Various bugfixes and improvements
Assets 2
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