Scripts for NWChem: Difference between revisions

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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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	* AWK script to extract geometry and energy information from and NWChem calcualtion and put it into MOLDEN format [[n2x]]		* 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]]