Scripts for NWChem: Difference between revisions
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* AWK script to extract geometry and energy information from | * 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]] | * 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]] | * Extract important information about an NWChem job, like method/basis, SCF energies, convergence, frequencies etc. [[sin]] | ||
Latest revision as of 12:10, 24 March 2010
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- 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