Scripts for NWChem

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  • AWK script to extract geometry and energy information from and NWChem calcualtion and put it into MOLDEN format n2x
  • Sometimes NWChem has different formats for the input and output geometries, so you cant just copy-paste from one output file into a new input file!!! Use this script to take final geometry of any NWChem output and re-format it for pasting into the input file. no2i
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