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Analytical Second Derivatives

A. Bérces, R. M. Dickson, L. Fan, H. Jacobsen, D. Swerhone and T. Ziegler, An implementation of the coupled perturbed Kohn-Sham equations: perturbation due to nuclear displacements. Computer Physics Communications 100, 247 (1997)

H. Jacobsen, A. Bérces, D. Swerhone and T. Ziegler, Analytic second derivatives of molecular energies: a density functional implementation. Computer Physics Communications 100, 263 (1997)

S. K. Wolff, Analytical second derivatives in the Amsterdam density functional package. International Journal of Quantum Chemistry 104, 645 (2005)

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