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Why can I import the results of my NWChem run?

April 26, 2017import nwchem results run

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Why can I import the results of my NWChem run?

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To successfully import the results of a NWChem calculation into ECCE, the NWChem calculation must have been setup to create an ECCE parsable output file in addition to the standard NWChem output file. This is controlled by a flag in the NWChem input file. When a NWChem calculation is setup and executed within the ECCE environment this flag is always set to true and parsable output will always be generated. ECCE’s default name for this file is “ecce.out.” If a user runs NWChem outside of ECCE then the user must manually set this flag to true. The name of the parsable file is controlled by the user. The default NWChem output file (nwchem.out) is not parsable by ECCE and cannot be imported into ECCE.