A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
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Updated
May 23, 2024 - Python
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
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.
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
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