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Can I import the results of a run restarted from a NWChem checkpoint file?

April 26, 2017Checkpoint file import nwchem restarted results run

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Can I import the results of a run restarted from a NWChem checkpoint file?

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It is possible, but you need the initial NWChem ECCE output file to be prepended to the result file (ecce.out) produced by the checkpoint run. This guarantees that ECCE will find the chemical system and basis set information in a parsable form as well as finding the resultant properties.