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# DFT Optimization of Caffeine Gap

> Published on Vicena | [View on web](https://vicena.ai/wiki/dft-optimization-of-caffeine-gap-HDRnrA)

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## User

[USE JUPYTER] Create and run a PySCF notebook named caffeine_dft_gap.ipynb that optimizes caffeine with DFT and reports the HOMO-LUMO gap

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