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Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications
[Image: see text] A linear-scaling local second-order Møller–Plesset (MP2) method is presented for high-spin open-shell molecules based on restricted open-shell (RO) reference functions. The open-shell local MP2 (LMP2) approach inherits the iteration- and redundancy-free formulation and the complete...
Αποθηκεύτηκε σε:
| Τόπος έκδοσης: | J Chem Theory Comput |
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| Κύριοι συγγραφείς: | , , , |
| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
American
Chemical Society
2021
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| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8154337/ https://ncbi.nlm.nih.gov/pubmed/33819030 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.1c00093 |
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