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Automates the convergence of the electrostatic environment of crystals under the supermolecular methodology, producing a Gaussian input with the converged charge field.

Language: Python. Requires: Python 3 with MoleKing_util, NumPy, Matplotlib and lmfit.

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ConvergKing automates the electrostatic environment convergence of crystal structures using the supermolecular methodology. It builds the charge field around an asymmetric unit, converges it, and writes out a ready-to-run Gaussian input together with a convergence analysis.

Install

Requires Python 3 and the libraries MoleKing_util, numpy, matplotlib and lmfit.

git clone https://github.com/LEEDMOL/ConvergKing.git

Run

python3 PATH/ConvergKing/ConvergKing.py

Three input files must sit in the working directory:

• info.in — quantum mechanics and crystal symmetry parameters
• asymmetrical_unit.xyz — atomic positions of the asymmetric unit
• supercell.xyz — positions of the crystal lattice

It writes a Gaussian 16 input (.gjf), a convergKing.out with the computational details and ESP charges, and a dipole convergence graph.

Docs

User_Guide.pdf ships in the repository. Released under the MIT License.

Credits

• Programmer: Pedro Henrique Ferreira
• Programmer: Mateus Rodrigues Barbosa
• Programmer: Rafael Ferreira Veríssimo