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2:31:49 AM PST  Tue, Nov 4th 2014 

Dear NWChem community,
is there a way to print the One and Twoparticle density matrices to the output for DFT calculations, or any other than MCSCF calculations?
Thank you
Regards
Frank




Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop


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5:39:50 PM PST  Tue, Nov 4th 2014 

Frank
We have not implemented yet the bit of code to compute secondorder densitymatrix.
Unfortunately, we don't have a specific keyword you can use to print the firstorder density matrix.
The print option "intermediate XC matrix" will print the density matrix plus the XC matrix.
dft
print "intermediate XC matrix"
end
task dft

Edited On 5:40:22 PM PST  Tue, Nov 4th 2014 by Edoapra




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8:49:14 AM PST  Sat, Jan 24th 2015 

The twoparticle density matrix for a oneelectron theory is not interesting. One can compute it from the oneparticle density matrix.



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