Scripts for NWChem

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