Molecular Orbital PACkage
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Updated
Apr 22, 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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Updated
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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Updated
Apr 17, 2024 - HTML
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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Updated
Apr 13, 2023 - Python
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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Updated
May 17, 2024 - Python
A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.
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Updated
May 25, 2019 - MATLAB
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