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Scripts for NWChem
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go back to [[Scripts]] * AWK script to extract geometry and energy information from an NWChem calcualtion and convert 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]] * Extract important information about an NWChem job, like method/basis, SCF energies, convergence, frequencies etc. [[sin]]
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