Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions

Emmanuel Giner (1) , Anthony Scemama (1) , Michel Caffarel (1)

1 GMO - Groupe THEO (LCPQ)

Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F 2 using selected configuration interaction trial wavefunctions Cite as: J. Chem. Phys. 142, 044115 (2015); https://doi.

Mots clés: Monte Carlo Method; Chemical Physics

Domaines: Physique [physics]

Emmanuel Giner, Anthony Scemama, Michel Caffarel. Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions. Journal of Chemical Physics, 2015, 142 (4), pp.044115. ⟨10.1063/1.4905528⟩. ⟨hal-01136398⟩