Gimic

This is the GIMIC program for calculating magnetically induced currents in molecules. For this program produce any kind of useful information, you need to provide it with an AO density matrix and three (effective) magnetically perturbed AO density matrices in the proper format. Currently only recent versions of ACES2 (CFOUR), Turbomole, QChem, LSDalton, FERMION++, Gaussian can produce these matrices. Dalton is in the works.If you would like to add your favourite program to the list please use the source, Luke.

Usage

Example script : testGimic.sh

#!/bin/bash
#SBATCH -J testGimic # job name
#SBATCH -N 1 # total number of nodes
#SBATCH --cpus-per-task=2
#SBATCH --output=testGimig-%j.out #output file (%j expands to jobID)
#SBATCH --error=testGimic-%j.err #error file (%j expands to jobID)
#SBATCH --mem-per-cpu=16G
#SBATCH -p thin # partition

module load gimic/2.2.1
gimic > gimic.out

Launched from gimic-master/examples/benzene/3D directory.

More info :

• https://gimic.readthedocs.io/en/latest/index.html
• https://codeload.github.com/qmcurrents/gimic/zip/refs/heads/master