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Top 3 wavefunction open source projects
EzReson
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.
✭ 14
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
✭ 37
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
✭ 21
python
quantum
quantum-mechanics
scipy
fdm
2d
schrodinger-equation
wavefunction
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wavefunction projects