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)).
List of computational chemistry software
Category:Computational chemistry softwareQ:
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