tddft with background point charges

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I am wondering if TDDFT in NWChem can work with background point charges?
Looking for the tips! Thanks!

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi, Yes. This can be done.

Just add a bq block to your input

bq
load bq_charges
end

where bq_charges is a file with the following format: Bq, x, y, z, charge

Bq 6.216300 3.061700 7.435000 -0.33333333
Bq 5.106200 4.171800 6.715200 -0.33333333
...

Also set the following options for the geometry block

geometry units angstrom noautoz nocenter noautosym
...
end

Best,
-Niri

niri.govind@pnnl.gov

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thanks very much!
One more question: At the moment is the TDDFT frequency calculation numerical or analytical?

Clicked A Few Times
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thanks very much!
One more question: At the moment is the TDDFT frequency calculation numerical or analytical?


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