| 8:09:45 PM PDT - Wed, Jun 19th 2013 |
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Hi,
I am a user of NWChem and ADF(Amsterdam Density Functional) package.
I use those two packages to model several molecules with heavy atoms at DFT level.
All the input parameters are adjusted almost the same between two packages.
But it turns out that all bond lengths obtained by NWChem package are around 0.05 angstrom greater than
that of ADF.
Does anyone happen to use both two packages and can give some hints why this happens?
Thanks,
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