- Molecular Hamiltonian Generation and Preprocessing Script
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This script is designed to generate molecular Hamiltonians for quantum chemical systems, with the ultimate aim of facilitating quantum simulations of molecular energies. The system of interest is defined by specifying molecular geometry, basis sets, and electronic properties, followed by performing quantum chemical calculations. The program focuses on constructing the molecular Hamiltonian, which serves as the fundamental operator representing the total energy of the system, inclusive of both one-electron and two-electron interactions.