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quantum_package/plugins/CASSCF/EZFIO.cfg

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2015-11-30 19:36:18 +01:00
[energy]
type: double precision
doc: "Calculated CAS-SCF energy"
interface: ezfio
[energy_pt2]
type: double precision
doc: "Calculated selected CAS-SCF energy with PT2 correction"
interface: ezfio