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Added control over symmetry and gradients
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@seamm seamm released this 09 May 10:28
· 19 commits to main since this release
2024.5.8
65eb315
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GPG key ID: B5690EEEBB952194
Learn about vigilant mode.
  • Updated to new calculation handling, with ~/SEAMM/gaussian.ini controlling access to the installed version of Gaussian on the machine.
  • Added energy and gradients to results to support general use in e.g. energy scans.
  • Added control over the use of symmetry
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