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yangwangmadrid / EzReson

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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
  • Updated Apr 13, 2023
  • Python

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