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Automatic procedure for generating symmetry adapted wavefunctions
Automatic detection of point groups as well as symmetrisation of molecular geometry and wavefunctions are useful tools in computational quantum chemistry. Algorithms for developing these tools as well as an implementation are presented. The symmetry detection algorithm is a clustering algorithm for...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5289936/ https://www.ncbi.nlm.nih.gov/pubmed/28217147 http://dx.doi.org/10.1186/s13321-017-0193-3 |