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WIP: Add PSI4 support to CENSO#108

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WIP: Add PSI4 support to CENSO#108
zwang20 wants to merge 17 commits intogrimme-lab:mainfrom
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@zwang20 zwang20 commented Nov 30, 2025

This pull request introduces support for PSI4 as a new quantum chemistry backend within CENSO. This extension allows users to leverage PSI4's capabilities for the Geometry Optimization and Property Calculation steps of the Conformer-Rotamer Ensemble refinement workflow, adding more flexibility and choice to the supported DFT level calculations.

@zwang20 zwang20 marked this pull request as draft November 30, 2025 22:46
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is this ready to be used?

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