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Changelog

  • [0.7.1] - 2019-10-16

    • Added

      • `hf` as a subcommand to `gradient`, `hessian` and `optimize​`

      • `ts` option in `optimize` to perform transistion state optimization

    • Changed​

      • `optimize` will calculated semi-analytic hessian when `ts = true`​

      • default `exchange_method` is now `pre_transformed_df`

      • `step_size` is a length quantity in all context

    • Fixed​

      • `level_shift` now works in all SCF commands​

  • [0.7.0] - 2019-10-03

    • Initial public release