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Gaussian logfile tools

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mihali/gt-x

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Gaussian logfile and inputfile tools

These are various short scripts to aid the analyses of Gaussian (gNN) output files.

  • gt-distdiffsMat.py - Compute change in distances between atoms from two log files. Makes use of the differences matrices.

  • gt-logn2com.pl - Get the nth or last Standard Orientation from a log file and output a cartesian matrix for gNN input.

  • gt-parsearchive.py - Make the archive output of a successful optimization run easier to read.

  • gt-sto2msi.py - Create a Cerius 2.0 formatted file from the last Standard Orientation of a log file.

  • gt-xyz2com.py - Create Gaussian input file from xyz files. (This will be useful for the hydrocycler.)

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