Response to "Comment on 'Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories'" [J. Chem. Phys. 123, 027101 (2005)]

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Response to "Comment on 'Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories'" [J. Chem. Phys. 123, 027101 (2005)]

J. M. Herbert and M. Head-Gordon
J. Chem. Phys. 123, 027102:1–2 (2005)

Abstract

In response to the Comment by Iyengar et al., we reiterate the differences between our "curvy-steps" implementation of extended-Lagrangian molecular dynamics and their "atom-centered density matrix propagation" technique. We further clarify our conclusions regarding adiabaticity indices and anomalous vibrational frequency shifts.

[DOI] [PDF]

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