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van der Waals interaction sin VASP 5.2
Posted: Wed Apr 22, 2009 9:19 am
by jcconesa
Hello,
In the recently distributed VASP 5.2 version I have seen a file named vdwforcefield.F that seems to compute the energy and gradient of a screened van der Waals interaction, similar to what is proposed by Grimme's papers. Is this reliable, and can be used? If so, how? The VASP guide contains no hint about it.
All the best,
J.C. Conesa
van der Waals interaction sin VASP 5.2
Posted: Wed Apr 22, 2009 11:31 am
by alex
Hi there,
check out the publications of Kerber and Sauer at the Humboldt-Universtität zu Berlin:
http://www.chemie.hu-berlin.de/ag_sauer ... tions.html
They did Grimme's corrections for both molecules and solids as well as comparison with wavefunction based methods (e.g. MP2, molecules only). For "MP2 extrapolation" for solids check Tuma and Sauer ...
Cheers
alex
van der Waals interaction sin VASP 5.2
Posted: Thu Nov 19, 2009 11:03 am
by iciquser
We are interested to do calculations of DFT+VdW. I have seen in the forum a question of J.C. Conesa describing the existence of new module (vdwforcefield. F) that do this correction.
I have not found anything in the VASP guide of this correction.
How we do for use this correction of VASP 5.2?
We need use this tags, ISYM =3 and VDW_RADIUS?
Cheers,
G. Novell-Leruth
van der Waals interaction sin VASP 5.2
Posted: Tue Dec 01, 2009 2:04 pm
by admin
the implementation of Grimme's method is currently tested in the group, it will be included in a future vasp.5.2 release as soon as the tests are finished