From NWChem
Viewed 1172 times, With a total of 2 Posts
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Just Got Here
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| 2:39:05 PM PST - Thu, Dec 7th 2017 |
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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
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
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Posts 1667
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| 5:44:07 PM PST - Thu, Dec 7th 2017 |
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Daniel
Could you please post this as an issue to our github repository at
https://github.com/nwchemgit/nwchem/issues
Thanks
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Just Got Here
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| 9:46:47 AM PST - Fri, Dec 8th 2017 |
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I've just posted the issue at the github repository with some lengthy explanation
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