Scripts for NWChem: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| (One intermediate revision by the same user not shown) | |||
| Line 1: | Line 1: | ||
go back to [[Scripts]] | go back to [[Scripts]] | ||
* 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]] | |||
Latest revision as of 12:10, 24 March 2010
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