[QE-users] GIPAW chemical shift calculation away from nuclear sites?

[Griffin, John]

Hi

I want to perform a GIPAW calculation to determine the nucleus-independent chemical shift (NICS) at points in space near a molecule. Can anyone point me to where the code picks up the nuclear positions for the GIPAW calculation so that I can modify it to use separately defined coordinates?

Thanks,

John Griffin

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Dr John Griffin
Senior Lecturer in Materials Chemistry
Lancaster University
Lancaster
LA1 4YB
UK

j.griffin at lancaster.ac.uk