ctm-itodys / froghamil

Bash script for taking the Overlap and Fock matrix from a logfile from Gaussian16

FROGhamil

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 . . . . .