Molecular Orbital PACkage
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Updated
Dec 10, 2024 - Fortran
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molecular-orbital-theory
Here are 6 public repositories matching this topic...
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
conceptual-dft population-analysis atoms-in-molecules molecular-orbital-theory density-matrices kinetic-energy-density
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May 23, 2024 - Python
Introduction to Quantum Mechanics for Chemists
quantum-mechanics density-functional-theory quantum-chemistry hartree-fock schrodinger-equation molecular-orbital-theory perturbation-theory hydrogen-atom particle-in-a-box quantum-chemistry-methods harmonic-oscilator
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Apr 17, 2024 - HTML
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
computational-chemistry quantum-chemistry hartree-fock molecular-orbital-theory molecular-integrals molecular-orbital gaussian-type-orbitals
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Nov 21, 2024 - Python
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
dft chemistry density-functional-theory graph-theory quantum-chemistry molecular-orbital-theory wavefunction bonding rumer kekule wave-functions resonance-theory valence-bond lewis-structures mesomerism aromaticity conjugated-compounds delocalization
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Apr 13, 2023 - Python
A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.
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May 25, 2019 - MATLAB
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