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This program is a real-space density functional theory (DFT) package.
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ACE-Molecule project is opened to anyone who has interests on testing various experimental features.
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# main features
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# Main Features
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## Large-scale calculations
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ACE-Molecule mainly targets large-scale calculations. You can refer [parallelizaiton test issue page](https://gitlab.com/aceteam.kaist/ACE-Molecule/issues/47)
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## excited state calculations
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## Excited state calculations
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Various excited state methods are implemented. (e.g. TDDFT, CIS, etc) Following list contains our previous works
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* [TDDFT w/ hybrid functional](http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp00704c)
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* [TDDFT w/ range-separated functional](https://www.sciencedirect.com/science/article/pii/S001046551830122X)
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* [CIS w/ KLI functional] (https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp00352k)
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* [CISD w/ KLI functional] (https://aip.scitation.org/doi/abs/10.1063/1.4971786)
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* [CIS w/ KLI functional](https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp00352k)
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* [CISD w/ KLI functional](https://aip.scitation.org/doi/abs/10.1063/1.4971786)
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# Numerical Approaches
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## Real-space method
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ACE-Molecule package support two different stencil based approaches (Sinc basis set expansion, finite-difference method). For more details, please refer [this paper](https://aip.scitation.org/doi/abs/10.1063/1.4913569)
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