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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...

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Detalles Bibliográficos
Autores principales: Johansson, Marcus, Veryazov, Valera
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
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

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