pass iao_valence_basis argument to enable force embedding with IAOs for extended basis sets - #288
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cariluo
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September 2, 2026 02:28
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Context
When doing force embedding in extended basis sets, preliminary results (see first paper when published) indicate that IAOs improve the accuracy of the gradient.
What this PR does
iao_valence_basis(which is afragmentatekeyword) through the appropriate places.