Software

Q-Chem

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

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.

SIESTA

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.

Statewide Software Licensing

 

 

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

User-Defined Material for LS-DYNA

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.

Usage

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

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.

Availability and Restrictions

ParaView is available on Oakley, Ruby, and Owens Clusters. The versions currently available at OSC are:

Cambridge Structural Database

Introduction

The Cambridge Structural Database (CSD) contains complete structure information on hundreds of thousands of small molecule crystals. The Cambridge Crystallographic Data Centre (CCDC) is a suite of programs for CSD search and analysis. The Cambridge Crystallographic Data Centre Home Page has additional information.

Version

Several versions of the software package are available at OSC. Search for csd in this list:

module avail csd

Turbomole

TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is developed at the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe.

GLPK

GLPK (GNU Linear Programming Kit) is a set of open source LP (linear programming) and MIP (mixed integer problem) routines written in ANSI C, which can be called from within C programs. 

Availability & Restrictions

GLPK is available to all OSC users without restriction. 

The following versions are available on OSC systems:

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