nwchem (conda): NWChem is actively developed by a consortium of developers and maintained by the Environmental Molecular Sciences Laboratory (EMSL), a US DOE Office of Science User Facility located at the Pacific Northwest National Laboratory (PNNL) in Washington State.
Keywords: chemistry|computational-chemistry|density-functional-theory|electronic-structure-calculations|hartree-fock|molecular-simulation|nwchem|parallel-computing|quantum-chemistry