Q-Chem is a general purpose ab initio electronic structure program. Its latest version emphasizes Self-Consistent Field, especially Density Functional Theory, post Hartree-Fock, and innovative algorithms for fast performance and reduced scaling calculations. Geometry optimizations, vibrational frequencies, thermodynamic properties, and solution modeling are available.
Boost is a set of C++ libraries that provide helpful data structures and numerous support functions in a wide range of aspects of programming, such as, image processing, gpu programming, concurrent programming, along with many algorithms. Boost is portable and performs well on a wide variety of platforms.
The General Atomic and Molecular Electronic Structure System (GAMESS) is a flexible ab initio electronic structure program. Its latest version can perform general valence bond, multiconfiguration self-consistent field, Möller-Plesset, coupled-cluster, and configuration interaction calculations. Geometry optimizations, vibrational frequencies, thermodynamic properties, and solution modeling are available. It performs well on open shell and excited state systems and can model relativistic effects.
SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. More information can be found from here.
Through continued funding from the Ohio Department of Higher Education, OSC is able to provide statewide licenses for software tools that will facilitate research. These licenses are available to higher education researchers throughout the state.
Software available through OSC's Statewide Software License Distribution
Altair Hyperworks - high-performance, comprehensive toolbox of CAE software for engineering design and simulation
This page describes how to specify user defined material to use within LS-DYNA. The user-defined subroutines in LS-DYNA allow the program to be customized for particular applications. In order to define user material, LS-DYNA must be recompiled.
The first step to running a simulation with user defined material is to build a new executable. The following is an example done with solver version mpp971_s_R7.1.1.
ParaView is an open-source, multi-platform application designed to visualize data sets of size varying from small to very large. ParaView was developed to support distributed computational models for processing large data sets and to create an open, flexible user interface.
ParaView is available on Cardinal and Pitzer Clusters. The versions currently available at OSC are:
TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is focused on efficiency, notably using the resolution of the identity (RI) approximation.
ANSYS CFX (called CFX hereafter) is a computational fluid dynamics (CFD) program for modeling fluid flow and heat transfer in a variety of applications.
CFX is available on the Cardinal Cluster. You can see the currently available versions in the table on the main Ansys page here.
Quantum ESPRESSO (QE) is a program package for ab-initio molecular dynamics (MD) simulations and electronic structure calculations. It is based on density-functional theory, plane waves, and pseudopotentials.
