qcscine/autocas: Release 2.1.0
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Date
2023-02-09
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Software
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Abstract
Changes: Added an interface to Serenity that provides a map, mapping orbitals between multiple structures. This map can be used to ensure a consistent CAS along reaction coordinates.
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CERN
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Software
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03736 - Reiher, Markus / Reiher, Markus