ZORA in nwchem

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Hi,
the manual seems to suggest that it is the possible to do either spin-free or spin-orbit ZORA calcs. Are there some extra keywords to chose which is done?
Secondly, is it normal that the is no "obviously" relativistic output, ie it should print DFT energies, not ZORA-DFT energies. (It has made a *.zora_sf file).

Cheers,
Dan

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Dan,

Yes. ZORA is enabled for both spin-free and spin-orbit DFT. This turns on automatically based on the task. There is no special relativistic output. The zora corrections are added as atomistic corrections and included in the SCF. You will see the correction in the total energy print out.

For example,

For spin-free calculations:
...
relativistic
 zora on
zora:cutoff 1d-30
end

dft
grid lebedev Tc 350 18 O 350 18
direct
xc becke88 1. lyp 1.
iterations 1000
end
task dft energy

For spin-orbit calculations:

relativistic
 zora on
zora:cutoff 1d-30
end

dft
grid lebedev Tc 350 18 O 350 18
direct
xc becke88 1. lyp 1.
iterations 1000
end
task sodft energy

The spin-free calculations produce the .zora_sf file and spin-orbit calculations produce the .zora_so file for the zora corrections. The zora:cutoff keyword allows one to improve the integration around the core for the zora corrections.

I would recommend using the latest development version (Aug 1) that you can download from our website. I have made some enhancements to the ZORA capability over the course of this release.

Let me know if you have any issues

Best,
-Niri

Niri Govind, Ph.D.
Senior Scientist
NWChem Development
PNNL

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ZORA SO properties?
Hi,

does NWChem 6.1.1 have spin-orbit zora properties, such as NMR shieldings and J-couplings? I have been trying something like

...
relativistic
zora on
zora:cutoff 1d-30
end
property
shielding 
efieldgrad
end
task sodft property
...

but the outcome is "hnd_property: theory not specified". Scalar ZORA works fine.

Thanks in advance,

Juha

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Juha,

The SO properties are still in development.

Best,
-Niri

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Quote:Niri Oct 16th 7:27 pm
Hi Juha,

The SO properties are still in development.

Best,
-Niri


Apparently, this is still the case in 6.6? Just tried spin-orbit ZORA NMR shielding calculation without success...

Best, Juuso

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Quote:Niri Oct 17th 4:27 am
Hi Juha,

The SO properties are still in development.

Best,
-Niri



Hi Niri,

do you have any idea when it will be implemented? I have just installed version 6.8 and it does not appear to be installed in it yet. I need to do some SO-ZORA NMR calculations.

All the best from London!

Jörg


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