Title: Interactive Graphical User Interface For Quantum Mechanics Simulations with Pyscf

Abstract: This article presents a graphical user interface program developed in the Python programming language. This interface aims to make quantum mechanics simulations easier to perform using the PySCF package. paper presents a software written in Python programming language. The software offers many features to its users new opportunities on visualization, optimization, designing, and calculation for quantum mechanics and quantum gaming studies. Two explanatory examples are also implemented to show the efficiency of the interface. These examples are quantum gaming and virtual screening. Thanks to these two applications, which are frequently used in quantum mechanics simulation studies, it has been shown that the interface developed can be used effectively in both educational and research purposes.

Keywords: Basis set exchange, Atomic orbitals, Gaussian-type orbitals, Quantum gaming, Quantum mechanics

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