Subject: calculating NMR spectra for crystal structures

From: "Coussens, Betty" <[email-masked]>
Date: Mon, 3 Feb 2003 14:22:47 +0100

Dear all,

I would like to calculate NMR chemical shifts for a number of crystal
structures containing H, C, N, O and P atoms.  I know that this is possible
using e.g. plane wave codes like CPMD but I would like to hear the opinion
of you who have a lot of experience with this type of computations.  Can
anybody tell me what type of codes are most suitable for my purpose and give
me an idea about typical CPU timings for these type of calculations? 

Thanks a lot!

Betty   

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