From NWChem
Viewed 3132 times, With a total of 3 Posts
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Gets Around
Threads 35
Posts 105
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| 10:26:45 AM PDT - Mon, May 6th 2013 |
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Hi,
Is it possible to optimize geometry using DFT-D3?
If so, could you be so kind to give an example?
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 597
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| 11:50:35 AM PDT - Mon, May 6th 2013 |
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Geometry optimizations within DFT Gaussian basis set module can be done for all DFT functionals.
dft
disp vdw 3
end
task dft optimize
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Gets Around
Threads 35
Posts 105
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| 1:18:29 AM PDT - Tue, May 7th 2013 |
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It seems to me that it's not working. In the following code geometry and energy are the same in the presence and absence of "disp vdw 3".
start nw
charge 0
geometry
He 0.00000000000000 0.00000000000000 -1.40439630000000
He 0.00000000000000 0.00000000000000 1.40439630000000
end
basis spherical
* library cc-pvtz
end
dft
cgmin
xc m06-2x
disp vdw 3
end
driver
clear
TIGHT
eprec 1e-06
maxiter 2000
end
task DFT optimize
Quote:Bert May 6th 11:50 amGeometry optimizations within DFT Gaussian basis set module can be done for all DFT functionals.
dft
disp vdw 3
end
task dft optimize |
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 597
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| 12:13:37 PM PDT - Tue, May 7th 2013 |
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cgmin and dispersion
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Please remove cgmin. This convergence algorithm in the released version does not properly handle dispersion. This will be fixed in our next release, which will be very shortly.
Bert
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