[Q-e-developers] EPR & NMR capabilities in Quantum Espresso

Yang, Ping Ping.Yang at pnl.gov
Wed Aug 11 23:36:20 CEST 2010


Dear QE developers,

 We are interested in calculating  EPR and NMR properties of a molecular crystal which contains multiple anti-ferromagnetically coupled electrons. From the website of Quantum Expresso, EPR g-tensors and NMR chemical shift can be calculated by the GIPAW package.   However, the web server of the GIPAW seems down. Is it possible to compute A-tensor and Q-tensor for an open-shell system using QE?

Thanks for your help,

-Ping Yang




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