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Project: Accurate theoretical models for the prediction of magnetic resonance spectroscopic parameters in extended molecular systems

01-OCT-09 – 30-SEP-11

Accurate ab-initio predicitons of elektronparamagnetic resonance properties for large systems is an complex proble. These systems are best described using periodic programs. The CP2K code is limited to spin 1/2 systems. During the project the Zero- Field Splitting tensor will be implemented and the g-tensor will be extended. This is necessary to predict EPR parameters of high spin systems.