Package with tools for generating internal coordiantes and the corresponding B matrix for molecules and for periodic systems.
Project description
This package contains tools for generating internal coordiantes and the corresponding B matrix [1] for molecules as well as for periodic systems. It is a part of of the GADGET suite and if you use bmatrix in a scientific publication, please cite it as:
Bučko, T., Hafner, J., & Ángyán, J. G. (2005). Geometry optimization of periodic systems using internal coordinates. The Journal of Chemical Physics, 122(12), 124508. doi:10.1063/1.1864932
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