Subject: Silver NMR shifts using PBC

From: leif.olson_at_kodak.com
Date: Wed, 12 Jan 2005 14:37:55 -0500

Hello CCL,

I want to compute the Ag-109 chemical shifts in a crystal structure, using 
periodic boundary conditions if possible.  The idea is to determine how an 
X-ray structure and a CP-MAS Ag-109 spectrum compare to each other.

I've done NMR computations before (and a few PBC calculations using 
Gaussian 03) but only a few PBC calculations using software that was 
actually designed primarily for the solid state.  Attempted NMR 
calculations using Gaussian 03 with PBC did not work.

After poking around the Internet and the literature a bit, it seems that a 
couple of programs that might do what I want are PARATEC and CPMD.  But 
the PARATEC website states "This code is primarily intended for users who 
are familiar with the plane-wave pseudopotential method used in PARATEC". 
Hmmm.  The CPMD site doesn't say anything like that, but it does seem to 
be designed primarily for molecular dynamics simulations.

Advice on these or other programs that might be appropriate would be 
appreciated. 

Thanks,

Leif Olson
Eastman Kodak Research Laboratories
leif.olson_at_kodak.com