Energies: Difference between revisions
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{if ($3 == "E(RB+HF-LYP)"){ b3lyp =$5 | <nowiki>{if ($3 == "E(RB+HF-LYP)"){ b3lyp =$5 | ||
</nowiki> | |||
} | } | ||
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{if ($5 == "zero-point"){ zero=$7 | <nowiki>{if ($5 == "zero-point"){ zero=$7</nowiki> | ||
} | } | ||
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{if ($6 == "Free"){ free=$8 | <nowiki>{if ($6 == "Free"){ free=$8</nowiki> | ||
} | } | ||
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{if (($1 == "Normal") && ($2 == "termination")){ | <nowiki>{if (($1 == "Normal") && ($2 == "termination")){</nowiki> | ||
print "Normal termination" | <nowiki>print "Normal termination"</nowiki> | ||
} | } | ||
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{if (($1 == "Error") && ($2 == "termination")){ | <nowiki>{if (($1 == "Error") && ($2 == "termination")){</nowiki> | ||
print "Error termination" | <nowiki>print "Error termination"</nowiki> | ||
print "Error termination" | <nowiki>print "Error termination"</nowiki> | ||
print "Error termination" | <nowiki>print "Error termination"</nowiki> | ||
print "Error termination" | <nowiki>print "Error termination"</nowiki> | ||
print "Error termination" | <nowiki>print "Error termination"</nowiki> | ||
} | } | ||
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END{ | <nowiki>END{</nowiki> | ||
print " b3lyp ", " zpe corrected ", " Free energy " | <nowiki>print " b3lyp ", " zpe corrected ", " Free energy "</nowiki> | ||
print b3lyp, zero, free | <nowiki>print b3lyp, zero, free</nowiki> | ||
} | } | ||
---- | ---- | ||
Revision as of 14:34, 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
}