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chem-dft-orca-optimization
learningmatter-mit
Run DFT geometry optimization (minimization or TS search) on a molecular structure using ORCA via SCINE/ReaDuct wrapper.
161GitHub
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Explore the skillchem-dft-orca-advanced-calculation
learningmatter-mit
Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, e…
161GitHub
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