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The **ACE-Molecule** is a **density functional theory** (DFT) calculation package based on **real-space numerical grid**.
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The Advanced Computational Electronic structure package for Molecules(**ACE-Molecule**) is a **density functional theory** (DFT) calculation package based on **real-space numerical grid**.
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The ACE-Molecule project is opened to anyone who has interests in testing various experimental features.
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# Main features
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