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Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics
[Image: see text] Due to the crucial role played by electron correlation, the accurate determination of ground state geometries of π-conjugated molecules is still a challenge for many quantum chemistry methods. Because of the high parallelism of the algorithms and their explicit treatment of electro...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2015
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4570661/ https://ncbi.nlm.nih.gov/pubmed/26405437 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00427 |
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