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ConvergKing

ConvergKing is a python script that automate the convergence of electrostatic environment convergence for crystals as described at supermolecular method.

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Input Files

ConvergKing make use of three input files:

• a info.in file that contains the quantum-mechanics and crystal simmetry parameters, a info.in example is available on APP folder;
• a assimetrical_unit.xyz file that contain the atomic positioning of the assimetric unit;
• a supercell.xyz file that contain the atomic positioning of the crystal lattice;

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Output Files

ConvergKing output file are:

• a dummy .gjf (Gaussian 16 input file) containing the converged charge field;
• the convergKing.out containing computational details of convergence process as well as the final converged ESP Charges;
• the dipole convergence graph.

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Required Libraries

• MoleKing_util -> https://github.com/lopesth/MoleKing_util, The authors would like to thank Lopes TH and Mateus RB for disponibilizing the MoleKing_util chemical package.
• Matplotlib;
• lmfit;
• numpy;

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How to run:

python3 PATH/ConvergKing/ConvergKing.py

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Authors

The LEEDMol Research Group of the Universidade Federal de Goiás (UFG)

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Contact

email: phfmatias@discente.ufg.br