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QuantumEspresso

Description​

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

loading in ORCA library​

ml use /hpcapps/lib-edda/modules/all/Core
ml use /hpcapps/lib-chem/modules/all 

ml load QuantumEspresso