user-guide: gaussian_ext.ntf
| File gaussian_ext.ntf, 412 bytes (added by pkopta, 10 years ago) |
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| 1 | #!/bin/bash |
| 2 | |
| 3 | echo 'qcg.monitor.scheme=gaussianext' |
| 4 | echo "#energy#" |
| 5 | grep "SCF Done:" _stdouterr | awk '{print $5}' |
| 6 | echo "#maxforce#" |
| 7 | grep "^ Maximum Force" _stdouterr | awk '{print $3}' |
| 8 | echo "#rmsforce#" |
| 9 | grep "^ RMS Force" _stdouterr | awk '{print $3}' |
| 10 | echo "#maxdispl#" |
| 11 | grep "^ Maximum Displacement" _stdouterr | awk '{print $3}' |
| 12 | echo "#rmsdispl#" |
| 13 | grep "^ RMS Displacement" _stdouterr | awk '{print $3}' |
