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Add Chronus Quantum interface to AutoCAS#3

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qcscine:masterfrom
adam-grofe:feature/chronusq_interface
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Add Chronus Quantum interface to AutoCAS#3
adam-grofe wants to merge 1 commit into
qcscine:masterfrom
adam-grofe:feature/chronusq_interface

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This branch represents the Chronus Quantum AutoCAS interface that was used for the AutoRXN paper.

Overall, this branch implements an interface to Chronus Quantum for the calculation of both the HF reference and the DMRG calculations. It can also use dmrg_ci, casscf and casci for the final energy calculation. This interface can be used by changing the interface keyword in the yaml file to "chronusq"

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