8
votes
Accepted
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.
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- 2,782
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:
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- 22.3k
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