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) [Fachzeitschriftenartikel]

Molecular physics
Seite(n): e1779834

Identifikationsnummern