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  • ACES III is a series of programs for performing ab initio computational chemistry calculations.

  • CHARMm (Chemistry at HARvard Molecular Mechanics) is the academic version of the CHARMM simulation program available through Harvard. CHARMm uses empirical energy functions to describe the forces on atoms in molecules.
  • Chenomx NMR suite is an integrated suite of tools that allow you to easily identify and quantify metabolites in NMR spectra. The following products make up Chenomx NMR Suite:

  • Crystal is a general-purpose program for the study of crystalline solids. The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations.

  • Discovery Studio® provides the most advanced software solutions for life science researchers available today.

  • General Atomic and Molecular Electronic Structure System is a general ab initio quantum chemistry package. GAMESS can compute wavefunctions ranging from RHF, ROHF, UHF, GVB and MCSCF, with CI and MP2 energy corrections available for some of these.

  • Gaussian performs semiempirical and ab initio molecular orbital (MO), density functional, and molecular mechanics calculations.

  • GaussView is an advanced graphical user interface designed to be used with Gaussian to make calculations easier, quicker, and more efficient. The GaussView interface features include easy Gaussian calculation set up and three dimensional molecular modeling

  • Jaguar is designed to increase the speed of ab initio calculations in order to accelerate basic and applied research projects and to enable calculations at a higher level of theory.

  • MN-GSM (Minnesota Gaussian Solvation Module) is a module for incorporation of the SMx solvation models and other enhancements into the GAUSSIAN03 code.The executables for this software are only available to MSI users who are staff or students at the University of Minnesota.

  •        The basic philosophy behind Molcas is to develop methods that will allow an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states. This is not an easy task.

  • MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, written and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors.

  • MOPAC is a general-purpose semi-empirical molecular orbital package for the study of chemical structures and reactions. MOPAC calculates vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants for molecules, radicals, ions and polymers.

  • NBO

    NBO is a program for generating natural bond orbitals. NBO is a module that can be built into many electronic structure programs. NBO is currently built into the following versions of GAUSSIAN:

    • None

  • NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum mechanical descriptions of the electronic wave function or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations.

  • PQS

    The PQS ab initio module is a computational chemistry package capable of performing Hartree-Fock, semi-empirical, density functional theory, and MP2 calculations.

  • Q-Chem is a comprehensive ab initio quantum chemistry package. Its capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods.

  • Schrödinger provides a complete suite of software solutions with the latest advances in pharmaceutical research and computational chemistry.
  • TURBOMOLE is a program package for ab initio electronic structure calculations. It can carry out HF, DFT, and MP2 calculations for ground-state properties. It can also perform CIS, CIS(D) and CC2 calculations for excited-state properties.

  • Vasp is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.
  • Xaim is a X11 Motif graphical user interface to several programs based on some aspects of the Theory of Atoms in Molecules developed by Prof. R.F.W. Bader and coworkers.