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Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems
[Image: see text] We present a protocol based on unitary transformations of molecular orbitals to reduce the number of nonvanishing coefficients of spin-adapted configuration interaction expansions. Methods that exploit the sparsity of the Hamiltonian matrix and compactness of its eigensolutions, su...
Gorde:
| Argitaratua izan da: | J Chem Theory Comput |
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| Egile Nagusiak: | , , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
American
Chemical Society
2020
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| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7307909/ https://ncbi.nlm.nih.gov/pubmed/32053374 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b01013 |
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