Energies: Difference between revisions
New page: go back to Main Page, Computational This is an AWK script. The following script will go through a Gaussian output looking for the b3lyp energy (written in the output line where E(... |
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go back to [[Main Page]], [[Computational]] | go back to [[Main Page]], [[Computational Resources]], [[Scripts]] | ||
This is an AWK script. | This is an AWK script. | ||
The following script will go through a Gaussian output looking for the b3lyp energy (written in the output line where E(RB+HF-LYP) appears), the zero point corrected energy (it is written in the same line as zero-point) and Free energy (written in the output line containing Free). If the calculation finished correctly Normal termination will appear on the screen, if not Error termination will be printed 4 times. | The following script will go through a Gaussian output looking for the b3lyp energy (written in the output line where E(RB+HF-LYP) appears), the zero point corrected energy (it is written in the same line as zero-point) and Free energy (written in the output line containing Free). If the calculation finished correctly Normal termination will appear on the screen, if not Error termination will be printed 4 times. | ||
---- | |||
#!/bin/awk -f | |||
BEGIN { | |||
} | |||
{ | |||
{if ($3 == "E(RB+HF-LYP)"){ b3lyp =$5 | |||
} | |||
} | |||
{if ($5 == "zero-point"){ zero=$7 | |||
} | |||
} | |||
{if ($6 == "Free"){ free=$8 | |||
} | |||
} | |||
{if (($1 == "Normal") && ($2 == "termination")){ | |||
print "Normal termination" | |||
} | |||
} | |||
{if (($1 == "Error") && ($2 == "termination")){ | |||
print "Error termination" | |||
print "Error termination" | |||
print "Error termination" | |||
print "Error termination" | |||
print "Error termination" | |||
} | |||
} | |||
} | |||
END{ | |||
print " b3lyp ", " zpe corrected ", " Free energy " | |||
print b3lyp, zero, free | |||
} | |||
---- | |||
Revision as of 14:31, 22 July 2009
go back to Main Page, Computational Resources, Scripts
This is an AWK script.
The following script will go through a Gaussian output looking for the b3lyp energy (written in the output line where E(RB+HF-LYP) appears), the zero point corrected energy (it is written in the same line as zero-point) and Free energy (written in the output line containing Free). If the calculation finished correctly Normal termination will appear on the screen, if not Error termination will be printed 4 times.
- !/bin/awk -f
BEGIN { }
{
{if ($3 == "E(RB+HF-LYP)"){ b3lyp =$5 } }
{if ($5 == "zero-point"){ zero=$7 } }
{if ($6 == "Free"){ free=$8 } }
{if (($1 == "Normal") && ($2 == "termination")){ print "Normal termination" } }
{if (($1 == "Error") && ($2 == "termination")){ print "Error termination" print "Error termination" print "Error termination" print "Error termination" print "Error termination" } }
}
END{ print " b3lyp ", " zpe corrected ", " Free energy " print b3lyp, zero, free
}