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Efficient and Flexible Computation of Many-Electron Wave Function Overlaps
[Image: see text] A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be c...
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| Udgivet i: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American
Chemical Society
2016
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| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4785508/ https://ncbi.nlm.nih.gov/pubmed/26854874 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b01148 |
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