Bash script for taking the Overlap and Fock matrix from a logfile from Gaussian16
#Github page: https://ctm-itodys.github.io/FROGhamil/
take_data.sh
First make it executable chmod +x take_data.sh
Second copy it in your bin directory. sudo cp take_data.sh /bin/take_data
Then use it in your directory when you have an output file .log from Gaussian, generate after a single point energy calculation with the keyword: iop(3/33=1) iop(5/33=3)
Usage: take_geom
At the end, you get a file name data_frog.log2 where there is the overlap and the Fock matrix, with the statements: *** Overlap *** 1 2 3 4 5 . . . . . . Fock matrix (alpha): 1 2 3 4 5 . . . . .