BIOVIA MATERIALS STUDIONMR CASTEPDATASHEETBIOVIA Materials Studio NMR CASTEP predicts key magnetic
resonance properties of molecules and solid state materials
from first principles. Based on density functional theory(DFT), BIOVIA Materials Studio NMR CASTEP enables users
to compute NMR chemical shifts and electric field gradienttensors, with unprecedented accuracy. The method can beapplied to compute the NMR shifts of molecules, solids,
interfaces, and surfaces for a wide range of materials classes
including organic molecules, ceramics, and semiconductors.
First principle calculations allow researchers to investigate
the nature and origin of the magnetic resonance propertiesof a system without the need for any empirical parameters.
BIOVIA Materials Studio NMR CASTEP is thus well suited toresearch problems in solid state physics, materials science,and chemistry where using computer simulations to perform
virtual experiments can lead to tremendous benefits overusing experimental NMR techniques alone.

WHAT DOES BIOVIA MATERIALS STUDIONMR CASTEP DO?
BIOVIA Materials Studio NMR CASTEP provides a tool forpredicting accurate NMR chemical shift tensors, isotropic shifts,
and electric field gradients for any material with tremendous
reliability: relative isotropic shifts can be predicted to within afew ppm.
Developed by Cambridge University and the Université de Pariset Marie Curie, BIOVIA Materials Studio NMR CASTEP is the firstab initio NMR method to work for both molecular and periodicsystems. The method can be applied equally well to simulating
the NMR chemical shifts of organic molecules, organic crystals,
inorganic crystals, or amorphous compounds. By incorporating
relativistic effects, the implementation achieves accurate resultseven for heavy elements.
NMR is often used as an analytical tool to aid in structure
prediction. The relative complexity of solid state structures
makes this a challenging task. Often, even though the generalfeatures of the crystal structure are understood, a detailed
analysis of the geometry proves elusive. Using BIOVIA Materials
Studio NMR CASTEP it is possible to simulate the NMR
spectrum for a series of related structures until a match is
discovered between the computed and experimental results. In
this way, theory complements experiment, both contributing
the determination of the structure.

NMR chemical shifts can be predicted for elements in both
molecular and solid state systems. This example show the17
O shifts for 3 different structures of SiO2: quartz, coesite,and stishovite.

Using computed chemical shifts,users can perform assignmentof the observed NMR spectra. Comparing the accurate resultsof BIOVIA Materials Studio NMR CASTEP with experimentmakes it possible, for example, to assign chemical shifts
to atoms unambiguously; to discriminate between crystal
polymorphs; or to analyze the degree of disorder in crystalline
minerals that lose structure due to radioactive destruction(metamict materials).
BIOVIA Materials Studio NMR CASTEP has been applied to awide range of research problems including the determinationof the structure of icosahedral B4C; the assignment of 17O
chemical shifts in zeolites; the comparison of glutamic acidpolymorphs; and the structural analysis of aperiodic ZrSiO4
through analysis of the 29Si NMR spectrum. Published results
are also available for 77Se and 125Te. For further applications, see
the list of publications on the BIOVIA website.

BIOVIA Materials Studio NMR CASTEP is operated fromwithin the Materials Studio’s MS Modeling software suite.
MS Modeling provides a user interface that is easy-to-use andquick to learn, complying with Windows® standards. BIOVIA
Materials Studio Visualizer, the core MS Modeling product, runs
under Windows 2000 or XP, and it offers a wide range of modelbuilding and visualization tools. You can rapidly constructmodels of the systems of interest, select the NMR module, andrun an advanced quantum mechanical simulation.
A flexible client-server architecture means that calculations
can be run on Windows 2000 or XP, Red Hat Linux (Intel), SGIIrix,or HP Tru64 servers located elsewhere on your network.
Results are returned to your PC,where they may be displayed
and analyzed. You can easily produce high quality graphics
of molecular and materials structures, molecular orbitals,
electrostatic potentials, or charge densities.
Output from BIOVIA Materials Studio NMR CASTEP can beinstantly displayed in the MS Modeling user interface and sharedwith colleagues facilitating the analysis and dissemination ofresults

HOW DOES BIOVIA MATERIALS STUDIOCASTEP WORK?

The chemical shift tensor, o, is defined as the ratio between an
external magnetic field, Bext and the magnetic field induced
at the nucleus, Bin: Bin= -o Bext. BIOVIA Materials Studio NMR
CASTEP computes o using density functional perturbation
theory4. By including relativistic effects6 the method is accurateeven for heavy elements, like Te. Isotropic chemical shifts are
simply the trace of o, and these can be displayed within the MS
Modeling user interface.

FEATURES AND CAPABILITIESCapabilities• Computation of chemical shift tensor, isotropic chemical
shift, and electric field gradients• Default nuclear quadrupole moments defined for commonisotopes. Interface allows users to override default values forthe study of exotic nuclei• Visualization of isotropic shifts and electric field gradients• BIOVIA Materials Studio NMR CASTEP is based on theCASTEP DFT program.
For a full description of the capablilities of BIOVIA Materials
Studio CASTEP visit www. accelrys.com/mstudio/ms_model
ing/castep.html.

System Requirements

BIOVIA Materials Studio NMR CASTEP has been implemented
using the framework provided by the BIOVIA Materials Studio
CASTEP1-3 density functional program. This uses a total energy
plane-wave pseudopotential method. Combining the use ofpseudopotentials and plane wave basis sets makes it extremely
easy to calculate the forces on the atoms. This enables
efficient optimization of ionic configurations of molecules,solids, surfaces, and interfaces. The primary reason that BIOVIA
Materials Studio CASTEP has become so powerful is theefficiency and accuracy of the numerical methods used to solve
the equations determining the electronic state.

BIOVIA Materials Studio NMR CASTEP is an MS Modelingproduct operated within the BIOVIA Materials Studio® softwareenvironment running on Windows 2000 or XP. Calculations
are executed by the BIOVIA Materials Studio NMR CASTEP
server running on Windows 2000, XP, SGI Irix, Red Hat Linux(Intel), and HP Tru64 operating systems. For detailed hardwareand operating system configurations configurations visit
accelrys.com/mstudio/sys_reqs.html

BIOVIA Materials Studio NMR CASTEP uses the gauge-including
projector augmented-wave (GIPAW) approach4 to describe thewave function in the presence of a magnetic field. Analogous
to the GIAO method employed by localized basis approaches5,
the GIPAW is necessary to maintain translational invariance inthe presence of a magnetic field.

REFERENCES:

To learn more about BIOVIA Materials Studio, go toaccelrys.com/materials-studio

1. V.Milman, B.Winkler, J.A.White, C. J. Pickard,M. C. Payne, E.V.Akhmatskaya, and R. H.Nobes, Int. J.
Quant. Chem. 77 (2000) 895.
2. M. C. Payne, M. P. Teter,D. C. Allan, T. A. Arias, and J.D. Joannopoulos, Rev.Mod. Phys. 64 (1992) 1045.
3. M.D. Segall, P. J. D. Lindan,M. J. Probert, C. J. Pickard, P. J.Hasnip, S. J. Clark, and M. C. Payne, J. Phys.:
Cond.Matt., 14 (2002) 2719.
4. C. J. Pickard and F.Mauri,Phys. Rev. B 63 (2001) 245101.
5. J. L.Dodds, R.McWeeny, and A. J. Sadlej, Mol. Phys. 41 (1980) 1419; K.Wolinski, J. F.Hilton, and P. Pulay,
J. Am. Chem. Soc. 112 (1990) 8251.
6. J. R.Yates, C. J. Pickard, M. C. Payne, and F.Mauri, J. Chem. Phys. 118 (2003) 5746.

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