8 votes

Compute polarizability after each step of relaxed scan in Gaussian 16

This python script will read the logfile from the scan and generate the corresponding gaussian input files. ...
Hemanth Haridas's user avatar
3 votes

Scripts to extract data from MOPAC calculations?

I created the script bellow to extract the data I'm interested in from all MOPAC out files put inside a given folder and create a CSV file with all the data: ...
Camps's user avatar
  • 22.3k

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