optimization in DFT-D3


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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