Geometry optimization of periodic systems using internal coordinates.

@article{Buko2005GeometryOO,
  title={Geometry optimization of periodic systems using internal coordinates.},
  author={Tom{\'a}{\vs} Bu{\vc}ko and J{\"u}rgen Hafner and J{\'a}nos G. {\'A}ngy{\'a}n},
  journal={The Journal of chemical physics},
  year={2005},
  volume={122 12},
  pages={124508}
}
An algorithm is proposed for the structural optimization of periodic systems in internal (chemical) coordinates. Internal coordinates may include in addition to the usual bond lengths, bond angles, out-of-plane and dihedral angles, various "lattice internal coordinates" such as cell edge lengths, cell angles, cell volume, etc. The coordinate transformations between Cartesian (or fractional) and internal coordinates are performed by a generalized Wilson B-matrix, which in contrast to the… CONTINUE READING

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