nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
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modelpotential input not processing bq elements #926

Closed edoapra closed 3 months ago

edoapra commented 6 months ago

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

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)