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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 8:41:36 AM PDT - Tue, Aug 9th 2011 |
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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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