Re: [Wien] General question on NMR

[Peter Blaha]

The limitations are of course determined a lot by the available computer 
resources.


On a normal modern PC you are probalby limited to clusters of 50 atoms, 
while on a large supercomputer with 512 cores for your job you can 
probably go up to much larger clusters.


The problem will anyway be the structure of such nanocluster, since any 
structure optimization will lead only to the next local minimum, but the 
global minimum might be very difficult to find unless you have some idea 
about the inital structure.


The NMR art itself is also mpi parallel, so when you can do the scf 
calculation, you probably can also do the NMR.


Peter Blaha

On 03/08/2016 04:22 PM, Pascal Boulet wrote:

Dear all,

A colleague of mine who is doing experimental H-NMR measurements on
molecules grafted on gold nanoparticules asked me whether it is possible
or not to run NMR calculations. Since I have no experience at all on
this kind of calculation, I would like to know if someone could tell me
what is the limit in size of the models we can simulate and what
accuracy we can expect.

Thank you for your reply.
Best regards
Pascal
--
Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie
Niemen - 13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email :
pascal.bou...@univ-amu.fr 
/Afin de respecter l'environnement, merci de n'imprimer cet email que si
nécessaire./



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  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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[Wien] General question on NMR

[Pascal Boulet]

Dear all,

A colleague of mine who is doing experimental H-NMR measurements on molecules 
grafted on gold nanoparticules asked me whether it is possible or not to run 
NMR calculations. Since I have no experience at all on this kind of 
calculation, I would like to know if someone could tell me what is the limit in 
size of the models we can simulate and what accuracy we can expect. 

Thank you for your reply.
Best regards
Pascal
--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si 
nécessaire.

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