Publication date
August 2023
DOIAbstract
Commits 30bab85: Added the list of contributors in the README (Raphaël Robidas) a55d031: Added concerted xtb scans (Raphaël Robidas
Commits 30bab85: Added the list of contributors in the README (Raphaël Robidas) a55d031: Added concerted xtb scans (Raphaël Robidas
Commits b0a36ac: Added new issue template (Raphaël Robidas) 20fe8c3: Added a skeleton for NWChem su...
Commits dc6133c: Fixed solvent issue, reverted softer verification but added the option to bypass v...
Commits 984e085: Updated the documentation (Raphaël Robidas) 0e3124b: Fixed the 'default' solvation...
Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël R...
Commits 41458a0: Added Pysis as driver for xtb TS optimizations (Raphaël Robidas
Commits 892fe7a: Fixed xtb command creation when using only raw xyz (Raphaël Robidas) 1373121: Adde...
Commits 17aaf5f: Improve the automated Github release process (Raphaël Robidas) cc0a1ee: Added TDA ...
Commits 669f0f3: Updated the documentation (Raphaël Robidas) bcdd713: Minor improvements to basis s...
Commits 3904b0e: Adopted the Black code style (Raphaël Robidas) 5260150: Added automated Black lint...
Commits b116647: Improved/fixed functional data (Raphaël Robidas) 99b4ca3: Replaced explicit custom...
Commits 4626cf7: Added MEP (using the Growing String Method in Pysisyphus) with xtb and ORCA (Rapha...
Commits 8685cd0: Removed the dash symbol and parentheses from absolute basis sets (Raphaël Robidas)...
Commits f3d495f: Updated the options in the README (Raphaël Robidas) 413d335: Initial Q-Chem input ...
Commits 617df1e: Fixed constrained CREST calculation with no file name (Raphaël Robidas) 0e9811e: M...
Commits e379430: Fix for CalcUS using ccinput + convenient synonyms (Raphaël Robidas) 850320f: Prev...
Commits b0a36ac: Added new issue template (Raphaël Robidas) 20fe8c3: Added a skeleton for NWChem su...
Commits dc6133c: Fixed solvent issue, reverted softer verification but added the option to bypass v...
Commits 984e085: Updated the documentation (Raphaël Robidas) 0e3124b: Fixed the 'default' solvation...
Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël R...
Commits 41458a0: Added Pysis as driver for xtb TS optimizations (Raphaël Robidas
Commits 892fe7a: Fixed xtb command creation when using only raw xyz (Raphaël Robidas) 1373121: Adde...
Commits 17aaf5f: Improve the automated Github release process (Raphaël Robidas) cc0a1ee: Added TDA ...
Commits 669f0f3: Updated the documentation (Raphaël Robidas) bcdd713: Minor improvements to basis s...
Commits 3904b0e: Adopted the Black code style (Raphaël Robidas) 5260150: Added automated Black lint...
Commits b116647: Improved/fixed functional data (Raphaël Robidas) 99b4ca3: Replaced explicit custom...
Commits 4626cf7: Added MEP (using the Growing String Method in Pysisyphus) with xtb and ORCA (Rapha...
Commits 8685cd0: Removed the dash symbol and parentheses from absolute basis sets (Raphaël Robidas)...
Commits f3d495f: Updated the options in the README (Raphaël Robidas) 413d335: Initial Q-Chem input ...
Commits 617df1e: Fixed constrained CREST calculation with no file name (Raphaël Robidas) 0e9811e: M...
Commits e379430: Fix for CalcUS using ccinput + convenient synonyms (Raphaël Robidas) 850320f: Prev...
Commits b0a36ac: Added new issue template (Raphaël Robidas) 20fe8c3: Added a skeleton for NWChem su...
Commits dc6133c: Fixed solvent issue, reverted softer verification but added the option to bypass v...
Commits 984e085: Updated the documentation (Raphaël Robidas) 0e3124b: Fixed the 'default' solvation...
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