comparison with other ab nitio modelling package
Clicked A Few Times
8:09:45 PM PDT - Wed, Jun 19th 2013
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,

Forum Regular
9:14:32 AM PDT - Mon, Jun 24th 2013
Hi, Even though you use DFT in both code, the codes are fundamentally different in that they use different basis sets. ADF uses Slater orbitals and NWChem uses Gaussians. To analyze this further we will need your complete input file to see if this is a basis set effect or something else.

Best,
Niri Govind

niri.govind@pnl.gov

Clicked A Few Times
1:23:35 PM PDT - Wed, Jun 26th 2013
Quote:Niri Jun 24th 9:14 am
Hi, Even though you use DFT in both code, the codes are fundamentally different in that they use different basis sets. ADF uses Slater orbitals and NWChem uses Gaussians. To analyze this further we will need your complete input file to see if this is a basis set effect or something else.

Best,
Niri Govind

niri.govind@pnl.gov



Thanks for your reply!
Can I email two input files to niri.govind@pnl.gov ?


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