Electronic Structure

Xaim (DISABLED - will be removed on 8/10/2017)

NOTE: Due to lack of use, the Xaim software module has been disabled and will be removed from MSI systems on 8/10/2017. If you need this software, please contact help@msi.umn.edu.

 

 

 

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.

QChem

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.

Vasp

Vasp is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in Vasp is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing.
 

CRYSTAL

The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality. The code may be used to perform consistent studies of the physical, electronic and magnetic structure of molecules, polymers, surfaces and crystalline solids. 

PQS

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

MN-GSM

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.

Discovery Studio

Discovery Studio® provides the most advanced software solutions for life science researchers available today. From project conception to lead optimization, Discovery Studio includes a diverse collection of sophisticated software applications to take your research to the next level, all conveniently packaged into a single, easy-to-use Linux- or Windows-based environment.

TURBOMOLE

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.

Schrodinger, Glide, Macromodel, Jaguar, Maestro, Impact, Qsite

Schrödinger provides a complete suite of software solutions with the latest advances in pharmaceutical research and computational chemistry. These software are all available under Maestro, Schrödinger's single common graphical user interface that provides a powerful, fully-integrated molecular visualization and analysis environment. Schrödinger is widely recognized as a scientific leader in developing state-of-the-art chemical simulation software for use in pharmaceutical and biotechnology research.

CHARMM

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. These functions, plus the parameters for their functions, constitute the CHARMm force field.

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