molecular-orbital-theory

There are 6 repositories under molecular-orbital-theory topic.

  • openmopac/mopac

    Molecular Orbital PACkage

    Language:Fortran13769231

  • theochem/chemtools

    A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

    Language:Python5010722

  • QC-Edu/IntroQM

    Introduction to Quantum Mechanics for Chemists

    Language:HTML353124

  • ifilot/pyqint

    Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

    Language:Python274158

  • yangwangmadrid/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.

    Language:Python26233

  • jwa7/abFlow

    A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.

    Language:MATLAB2001