data: Add the new BASIS_AUG_MOLOPT and BASIS_RI_AUG_MOLOPT basis sets (all electron)#4354
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oschuett merged 1 commit intocp2k:masterfrom Aug 11, 2025
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Adds the new BASIS_AUG_MOLOPT and BASIS_RI_AUG_MOLOPT all electron basis sets, which are augmented basis sets based on the MOLOPT or STO-nG basis sets for excited-state calculations on large molecules and crystals.
The associated benchmark paper is currently being finalized for submission.