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modelpotential input not processing bq elements #926

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edoapra opened this issue Dec 29, 2023 · 0 comments
Closed

modelpotential input not processing bq elements #926

edoapra opened this issue Dec 29, 2023 · 0 comments
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edoapra commented Dec 29, 2023

Describe the bug
When using ZORA in combination with bq elements, the code failed to input the appropriate model potential and prints the following warning, instead:
modelpotential warning: no entry found for atom

To Reproduce

  1. Attach all the input files required to run.
geometry
He 0 0 0
bqHe 0 0 2
end

basis 
* library def2-svp
bqHe library He def2-svp
end

relativistic
   zora on
   modelpotential  2
end

task dft

Expected behavior
The code should fetch the modelpotential (in case case above, the He model potential should be fetched for the bqHe atom)

@edoapra edoapra added the bug label Dec 29, 2023
edoapra added a commit to edoapra/nwchem that referenced this issue Dec 30, 2023
nwchemgit added a commit that referenced this issue Dec 30, 2023
edoapra added a commit to edoapra/nwchem that referenced this issue Dec 30, 2023
@edoapra edoapra closed this as completed Apr 3, 2024
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