Geometry optimization of periodic systems using internal coordinates

T. Bucko , J. Hafner , J.G. Ángyán (1)

1 LCM3B - Laboratoire de Cristallographie et modélisation des matériaux minéraux et biologiques

Domaines: Autre [cond-mat.other]

T. Bucko, J. Hafner, J.G. Ángyán. Geometry optimization of periodic systems using internal coordinates. Journal of Chemical Physics, 2005, 122, pp.124508. ⟨hal-00089574⟩