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physics.chem-ph2005★ 16 cited
Anharmonic force fields of perchloric acid, HClO, and perchloric anhydride, ClO. An extreme case of inner polarization
A. Daniel Boese, Jan M. L. Martin
DFT (density functional theory) anharmonic force fields with basis sets near the Kohn-Sham limit have been obtained for perchloric acid, HClO, and perchloric anhydride, ClO…
physics.chem-ph2005★ 72 cited
Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields
A. Daniel Boese, Wim Klopper, Jan M. L. Martin
In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force f…