计算化学相关
=============

本专题主要记录计算化学相关的内容，主要涉及的软件包括 `Material Studio <https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/>`_、`Gaussian <https://gaussian.com/>`_、`VASP <https://www.vasp.at/>`_ 等。

.. toctree::
   :maxdepth: 1
   :caption: 目录

   chemistry/MS.md
   chemistry/Gaussian.md
   chemistry/VASP.md
   chemistry/lammps.md
   chemistry/vmd.md
   chemistry/appendix.md