LegLag is an electronic structure package for 1D molecules
Project description
LegLag
LegLag is an electronic structure theory program for exploring the unusual properties of one dimensional chemistry. It was originally described in the paper Molecular electronic structure in one-dimensional Coulomb systems, and more background can be found in the following publications:
- P. F. Loos, C. J. Ball and P. M. W. Gill, Phys. Chem. Chem. Phys. 17, 3196 (2015)
- C. J. Ball and P. M. W. Gill, Mol. Phys. 113, 1843 (2015)
- C. J. Ball, P. F. Loos and P. M. W. Gill, Phys. Chem. Chem. Phys. 19, 3987 (2017)
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