Grimme相关程序与操作链接教程

最新推荐文章于 2024-12-27 12:20:32 发布

m0_53576652

最新推荐文章于 2024-12-27 12:20:32 发布

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本文链接：https://blog.csdn.net/m0_53576652/article/details/117200896

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STDA安装与使用：

https://tiandi.site/2020/05/27/stda%E5%AE%89%E8%A3%85%E4%B8%8E%E4%BD%BF%E7%94%A8/

官方网站：

https://github.com/grimme-lab

文章：

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB) ：https://doi.org/10.1063/1.4959605

A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules：http://dx.doi.org/10.1016/j.comptc.2014.02.023

A Program Package to calculate Excited States via a simplified Tamm-Dancoff Approximation to TD-DFT(User Manual):C:\Users\dell\Desktop\Y-6\stda_manual.pdf

第一原理計算入門 sTDA v.1.6.1:C:\Users\dell\Documents\Tencent Files\287876958\FileRecv\第一原理計算入門 sTDA v.1.6.1.pdf