A Lanczos-based algorithm for the analysis of NMR spin–spin coupling constants in terms of pairs of occupied and virtual orbitals: The Fermi-contact term at the RPA level of theory.
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| Title: | A Lanczos-based algorithm for the analysis of NMR spin–spin coupling constants in terms of pairs of occupied and virtual orbitals: The Fermi-contact term at the RPA level of theory. |
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| Authors: | Zahn, Sarah L. V.1, Zamok, Luna1, Coriani, Sonia2, Sauer, Stephan P. A.1 sauer@chem.ku.dk |
| Source: | Journal of Chemical Physics. 7/14/2026, Vol. 165 Issue 2, p1-15. 15p. |
| Database: | Academic Search Ultimate |
| ISSN: | 00219606 |
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| DOI: | 10.1063/5.0335205 |
