grimme-lab / mstore

Molecular structure store for testing
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f-Block test molecules #16

Closed thfroitzheim closed 5 months ago

thfroitzheim commented 5 months ago

Add a new collection of lanthanide and actinide test systems to allow the separate testing of up to <f|O|f> integrals.

Compounds include mainly chlorides, as well as some hydrids, fluorids, and di-lanthanide/di-actinide compounds.