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Version 3.6

This developers version included the final versions of the linear response methods for the calculation of the polarizability and the chemical NMR shifts developed by Anna Putrino and Daniel Sebastiani. Marcella Iannuzzi contributed a $ k \cdot p$ module. Time-dependent density functional response theory was implemented and forces for excited state energies programmed. Salomon Billeter, Alessandro Curioni and Wanda 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 Alessandro Curioni and Jürg Hutter) and can be used together with the distributed memory MPI version.




2006-03-29 cpmd@cpmd.org