In a recent paper on Hartree-Fock (HF) calculations on solid LiH with large Gaussian-type basis sets, Paier [Phys. Rev. B 80, 174114 (2009)] report a comment that we dispute: that similar calculations appear unlikely to be feasible using the CRYSTAL code. Here we show that using a full HF approach within periodic boundary conditions as implemented in the CRYSTAL code the same total energy is obtained as from the schemes adopted by Paier.

Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets"

CIVALLERI, Bartolomeo;ORLANDO, Roberto;ROETTI, Carla;PISANI, Cesare;DOVESI, Roberto
2010-01-01

Abstract

In a recent paper on Hartree-Fock (HF) calculations on solid LiH with large Gaussian-type basis sets, Paier [Phys. Rev. B 80, 174114 (2009)] report a comment that we dispute: that similar calculations appear unlikely to be feasible using the CRYSTAL code. Here we show that using a full HF approach within periodic boundary conditions as implemented in the CRYSTAL code the same total energy is obtained as from the schemes adopted by Paier.
2010
81
10
106101
-
B. Civalleri; R. Orlando; C. M. Zicovich-Wilson; C. Roetti; V.R. Saunders; C. Pisani; R. Dovesi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/76854
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