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