Bug in density Laplacian calculation in nwdft
Just Got Here
2:39:05 PM PST - Thu, Dec 7th 2017
Dear developers,

I've found that the density Laplacian is not computed correctly inside xc_rhogen.F; furthermore, the AO hessian is not updated if pre-screening of grid points is performed in grid_pscreen.F. Perhaps this is the reason for the XDM parameters to be different in NWChem.

I can send you the corrected subroutines.

Regards,
Daniel Mejia-Rodriguez

Forum Vet
5:44:07 PM PST - Thu, Dec 7th 2017
Daniel
Could you please post this as an issue to our github repository at
https://github.com/nwchemgit/nwchem/issues

Thanks

Just Got Here
9:46:47 AM PST - Fri, Dec 8th 2017
Quote:Edoapra Dec 8th 12:44 am
Daniel
Could you please post this as an issue to our github repository at
https://github.com/nwchemgit/nwchem/issues

Thanks


I've just posted the issue at the github repository with some lengthy explanation


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