Dear all.
Someone has ever made a calculation of Born Oppenheimer molecular dynamics under the effect of an electric field along a direction.
For classical MD it has been reported, however, you will need to look at the feasibility and permissibility of the method. Some of these will help you:
Article Molecular dynamics simulation of electric field driven water...
Thesis (Ph.D.)--Oklahoma State University, 2012.; Publication Number: AAT 3513082; ISBN: 9781267426871; Source: Dissertation Abstracts International, Volume: 73-11(E), Section: B.; 128 p.
X. Li, J. M. Millam, H. B. Schlegel, J. Chem. Phys. 2000, 113, 10062
BOMD calculations with g09 | Todo es Gris (wordpress.com)
Yes, you can perform MD calculations in Gaussian with electric field peeturbation in the QM hamiltonian. For instance: a PBE dynamics with the ADMP method and electric field in the Z axis (details about keywords are in Gaussian page)
# pbepbe/6-31G(d)/auto pop=(always,minimal) iop(1/80=1000000,1/81=1,1/82=300) nosymm admp=(fullscf,nke=86929,stepsize=1000,maxpoints=20000,bandgap) field=Z-100
test
0 1
coordinates
Hi Diego.
I have done some testing combining the scripts but it throws an error, actually it does't interact much. For instance:
# pbepbe/lanl2dz BOMD(Phase=(3,6),RTemp=300,NSample=1,maxpoints=580) G
eom=Crowd field=Z-100
test
0 1
coordinates
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