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Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry. [1]
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