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Top 3 wavefunction open source projects

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.

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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

qp2

Quantum Package : a programming environment for wave function methods

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fortran ocaml python c shell Makefile chemistry quantum computational-chemistry wavefunction

SchrodingerWellPython

2D 3D Time independent FDM Schrodinger equation solver for arbitrary shape of well

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python quantum quantum-mechanics scipy fdm 2d schrodinger-equation wavefunction

1-3 of 3 wavefunction projects