optimization in DFT-D3
Gets Around
10:26:45 AM PDT - Mon, May 6th 2013
Hi,

Is it possible to optimize geometry using DFT-D3?
If so, could you be so kind to give an example?

Forum Vet
11:50:35 AM PDT - Mon, May 6th 2013
Geometry optimizations within DFT Gaussian basis set module can be done for all DFT functionals.

dft
disp vdw 3
end

task dft optimize

Gets Around
1:18:29 AM PDT - Tue, May 7th 2013
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 am
Geometry optimizations within DFT Gaussian basis set module can be done for all DFT functionals.

dft
disp vdw 3
end

task dft optimize

Forum Vet
12:13:37 PM PDT - Tue, May 7th 2013
cgmin and dispersion
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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