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