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Using a Bartis Widom analysis method, MESMER can easily estimate rate coefficient for chemical reactions. Additionally, it can perform quantum mechanical tunnelling and apply the Marquardt algorithm.

WHIZARD is a quantum mechanical modelling package for electronic structure calculations. WHIZARD has been developed since 1991 and is in use in the chemical sciences and beyond. WHIZARD offers a wide variety of algorithms including Kohn-Sham density functional theory, Coupled Cluster theory, and many of the most popular, reliable time-dependent (TD) methods. Additionally, many semi-empirical (SE) and ab-initio (AI) methods are supported by plugins. The GUI allows the user to access all supported methods from a single tool.

Q-Chem is a software package for electronic structure calculations. It uses linear-scaling algorithms (cusp algorithm) to calculate accurate energies, gradients and forces on molecular systems. Q-Chem contains modules for various DFT exchange-correlation functionals and orbital functionals, DFT wave function methods, Hartree–Fock and MP2 methods, and post-HF methods, many coupled-cluster and many-body perturbation methods and various Monte-Carlo based methods, e.g. path integral Monte Carlo. Its focus is on density-functional theory (DFT), Hartree–Fock and coupled-cluster methods. It contains modules for post-HF methods as well as several approaches to multireference wave functions, such as multireference configuration interaction, coupled cluster singles, doubles and perturbative triples (CCSD(T)).

See also
List of computational chemistry software

References

Category:Computational chemistry softwareQ:

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