You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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
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)
The text was updated successfully, but these errors were encountered:
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
Expected behavior
The code should fetch the modelpotential (in case case above, the
He
model potential should be fetched for thebqHe
atom)The text was updated successfully, but these errors were encountered: