Subject: Re: CCL:Silver NMR shifts using PBC

From: George Fitzgerald <gxf{at}accelrys.com>
Date: Thu, 13 Jan 2005 08:06:57 -0800

Dear Lief,

Accelrys offers the program NMR CASTEP  for computing NMR chemical shifts 
and electric field gradient tensors for solid-state systems. You can find 
more information on our web site at 
http://www.accelrys.com/mstudio/ms_modeling/nmrcastep.html. The underlying 
method is similar to that implemented in PARATEC. The CASTEP interface, 
however, makes the implementation very easy to use.

I will contact you privately with additional information.

Sincerley,
George Fitzgerald

George Fitzgerald, Ph.D.       gxf{at}accelrys.com
Accelrys, Inc.                             Tel:  +1 858 799 5360
10188 Telesis Court                 Fax: +1 858 799 5100
Suite 100                                     Mobile: +1 858 692 8722
San Diego, CA 92121

leif.olson{at}kodak.com 
Sent by: "Computational Chemistry List" <chemistry-request{at}ccl.net>
01/12/2005 11:37 AM

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Subject
CCL:Silver NMR shifts using PBC

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