Scfvalues
From cclib
The attribute scfvalues is a list (one element for each step in a geometry optimisation) of Numeric arrays of dimension n x m, where n is the number of SCF cycles required for convergence and m is the number of SCF convergence target criteria.
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Notes
For some packages, you may need to include a directive to make sure that SCF convergence information is printed to the log file:
- GAMESS UK requires IPRINT SCF
