An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries
Polack, É.; Mikhalev, A.; Dusson, G.; Stamm, Benjamin; Lipparini, F. (Corresponding author)
London / Taylor & Francis (2020) [Buchbeitrag, Fachzeitschriftenartikel]
Molecular physics
Band: 18
Ausgabe: 19/20
Seite(n): e1779834
Identifikationsnummern
- DOI: 10.1080/00268976.2020.1779834
- REPORT NUMBER: RWTH-2020-08475