From NWChem
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| 6:52:02 AM PDT - Wed, Jul 23rd 2014 |
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I am using the very last version, july. When the total energy is given, after a dft calculation using the XDM method for the dispersion, it seems that this total energy does not include the xdm contribution. One has to add it by hand ? Then I wonder on what happen when doing geometry optimization ?
jean-louis
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 6
Posts 979
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| 8:42:20 AM PDT - Wed, Jul 23rd 2014 |
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Jean-Louis
This has been (very) recently fixed in the NWChem svn.
Here is the patch
http://www.nwchem-sw.org/images/Exdm.patch.gz
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| 2:34:50 AM PDT - Thu, Jul 24th 2014 |
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xdm
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Thank you very much. it works now!
jean-lous
salutations from Stefano !
jl
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