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.
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.
OSC has received funding from the Ohio Board of Regents to acquire statewide licenses for software tools that will facilitate research. We are pleased to announce the availability of the products below. There are a limited number of licenses for each product. The licensing program initially will be available to current OSC users and then will be expanded to a wider audience. Please remember that this is an experiment for Ohio and the vendors. As such, we will need to hear any concerns or problems you encounter.
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 Ruby, Oakley and Glenn Clusters. The versions currently available at OSC are:
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.
Several versions of the software package are available at OSC. Search for csd in this list:
module avail csd
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 (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:
ANSYS CFX (called CFX hereafter) is a computational fluid dynamics (CFD) program for modeling fluid flow and heat transfer in a variety of applications.
Availability and Restrictions
CFX is available on Oakley and Glenn Clusters. The versions currently available at OSC are: