JOBSUB

#!/bin/bash
#SBATCH -N 1
#SBATCH -t 240:00:00
#SBATCH --ntasks 32
#SBATCH --ntasks-per-core 1
#SBATCH --partition=tc

echo "== Starting run at $(date)"
echo "== Job ID: ${SLURM_JOBID}"
echo "== Node list: ${SLURM_NODELIST}"
echo "== Submit dir. : ${SLURM_SUBMIT_DIR}"
echo "== Scratch dir. : ${TMPDIR}"


module load 2022
module load ams/2023.101

JOBSUB END

PyFrag
name pyfrag_job
coordfile $SLURM_SUBMIT_DIR/*.xyz
frag1_indices  1-57 # Put here the atom indices of the first fragment (start with 1)
frag2_indices  58  # Put here the atom indices of the second fragment (start with 1)
frag1_energy   -9864.26 # Put here the optimized energy of the first fragment (in kcal/mol)
frag2_energy   -25.74 # Put here the optimized energy of the second fragment (in kcal/mol)
bondlength 27 58  1.526
PyFrag END

fragment1 EXTRA

Engine ADF
    SpinPolarization  3.0
EndEngine

fragment1 EXTRA END

fragment2 EXTRA

Engine ADF
    SpinPolarization  -1.0
EndEngine

fragment2 EXTRA END

complex EXTRA

Engine ADF
    SpinPolarization  2.0
EndEngine

complex EXTRA END


AMS
Task SinglePoint


Engine ADF

    Basis
        Type TZP
        Core None
    End

    NumericalQuality Normal

    XC
        GGA PBE
        DISPERSION GRIMME3 BJDAMP
    End

    Unrestricted yes
    unrestrictedfragments

    Symmetry C(2V)

    SCF
       ITERATIONS 999

    END
EndEngine
AMS END
