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This version included the final versions of the linear response methods
for the calculation of the polarizability and the chemical NMR shifts
developed by A. Putrino and D. Sebastiani. M. Iannuzzi contributed a
module. Time-dependent density functional response theory was
implemented and forces for excited state energies programmed.
S. Billeter, A. Curioni and W. Andreoni implemented new linear scaling
geometry optimizers that allow to locate geometrical transition states
in a clean way. Fine grained parallelism with OpenMP was added (by
A. Curioni and J. Hutter) and can be used together with the distributed
memory MPI version. The code was made publicly available in early 2003
and had 150000 lines.
Costas Bekas
2008-09-04