title: Analytic second nuclear derivatives of Hartree-Fock and DFT using multi-resolution analysis.
abstract: We present the formalism, implementation, and numerical results for the computation of second derivatives with respect to nuclear displacements of molecules in the formalism of multi-resolution analysis. The highly singular nuclear potentials are partially regularized to improve the numerical stability. Vibrational frequencies are well reproduced to within an RMS of a few cm-1compared to large basis set LCAO (linear combination of atomic orbitals) calculations. Intermolecular modes, hindered rotations, and heavy atoms may lead to loss of precision. Tight precision thresholds are therefore necessary to converge to numerically stable results.
authors.affiliation: Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, D-10099 Berlin, Germany.
authors.forename: Florian A
authors.initials: FA
authors.lastname: Bischoff