Energies

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 (the fifth "word" in the output line where E(RB+HF-LYP) appears), the zero point corrected energy (7th "word" in the same line as zero-point) and Free energy (8th "word" 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 5 times in the screen.

---

 #!/usr/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
     }

---