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quantum_package/plugins/CAS_SD/EZFIO.cfg
2015-06-18 15:04:44 +02:00

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197 B
INI

[energy]
type: double precision
doc: "Calculated CAS-SD energy"
interface: ezfio
[energy_pt2]
type: double precision
doc: "Calculated selected CAS-SD energy with PT2 correction"
interface: ezfio