An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries.
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| Title: | An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries. |
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| Authors: | Polack, É.1 (AUTHOR), Mikhalev, A.2 (AUTHOR), Dusson, G.1 (AUTHOR), Stamm, B.2 (AUTHOR), Lipparini, F.3 (AUTHOR) filippo.lipparini@unipi.it |
| Source: | Molecular Physics. Oct2020, Vol. 118 Issue 19/20, p1-11. 11p. |
| Database: | Academic Search Ultimate |
| ISSN: | 00268976 |
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| DOI: | 10.1080/00268976.2020.1779834 |
