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

In: Molecular physics
Band: 18
Heft: 19/20
Seite(n)/Artikel-Nr.: e1779834