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File import / export and input generators need better support for total charge / spin multiplicity.
If I read in a calculation, the program should know throughout that the total charge / spin is set (e.g., H3O+ or OH-, etc.)
PR #1058 gets things started
quantumio
The text was updated successfully, but these errors were encountered:
We will also need a way for the user to actually set the total charge/spin for a molecule somewhere in the GUI, outside of an input generator script.
Just mentioning it here so that we don't forget :)
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File import / export and input generators need better support for total charge / spin multiplicity.
If I read in a calculation, the program should know throughout that the total charge / spin is set (e.g., H3O+ or OH-, etc.)
PR #1058 gets things started
quantumio
readers need updateThe text was updated successfully, but these errors were encountered: