Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code

Civalleri B; D'Arco P; Orlando R; Saunders VR; Dovesi R

Chemical Physics Letters, Vol.348, No.1-2, 131-138, 2001

DOI10.1016/S0009-2614(01)01081-8 Export Citation

Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code

Civalleri B, D'Arco P, Orlando R, Saunders VR, Dovesi R

Results are reported on the geometry optimisation of periodic systems with the Hartree-Fock analytical gradients recently implemented in the CRYSTAL code. Application to the structure optimisation of molecules, polymers, stabs and crystals is presented.