From NWChem
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| 11:00:51 PM PDT - Wed, Oct 21st 2015 |
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I am wondering if TDDFT in NWChem can work with background point charges?
Looking for the tips! Thanks!
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 4
Posts 187
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| 6:26:06 AM PDT - Sun, Oct 25th 2015 |
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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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Clicked A Few Times
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| 11:23:44 PM PST - Tue, Nov 24th 2015 |
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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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Clicked A Few Times
Threads 5
Posts 12
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| 11:24:00 PM PST - Tue, Nov 24th 2015 |
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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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