## Research Computing

Mathematical and Statistical Software Application Notes

**Description:** Overview Connecting to a Research Computing server from a Linux/Mac OSX desktop computer Connecting to a Research Computing server from a Microsoft Windows computer Killdevil: Adding and removing applications with “module” On Killdevil applications are added and removed using the “module” command. To see what modules are available to be loaded/added use the “avail” option. […]

**» Subjects:** Math and Stat Applications, Research Computing
**» Tags:** Application notes, gauss, job submission, maple, mathematica, Mathematical and Statistical Applications, Matlab, octave, R, Research Applications, research computing, sas, savas, Stata

Gaussian: Tutorial on Water Single Point Energy and Scripts

**Description:** Introduction You can use a script to create and save a Gaussian file based on restricted Hartree-Fock calculations on a 6-31G(d) basis set for water single point energy. Tutorial Steps Use your favorite editor to create a script file with the following lines and save the file as “spe_hf_6-31g-3”. Water molecule is described in the […]

**» Subjects:** Research Computing, Scientific Applications

Invoking Applications on a Research Computing Server from a Microsoft Windows Computer

**Description:** Overview The Research Computing servers allow connectivity via the secure shell protocol for command-line access. This documentation describes the steps required to run applications supported by the Research Computing group on the Research Computing servers. To open up a ‘terminal’ session to a Research Computing server from a computer running the Windows operating system, you […]

**» Subjects:** Research Computing
**» Tags:** Microsoft Windows, Research Applications, research computing

Scientific Application – Cambridge Structural Database

**Description:** Overview Note: You must be a “tcsh” or “csh” user to benefit from the full functionality of this package. The Cambridge Structural Database (CSD) contains the largest database of experimentally determined organic and organometallic crystal structures in the world. The database comes with a suite of graphical search, retrieval, data manipulation and visualization software. Research […]

**» Subjects:** Research Computing, Scientific Applications
**» Tags:** Cambridge Crystallographic Database, crystallography, research computing services

Modules Approach to Software Management

**Description:** Table of Contents Introduction Initialization on Longleaf More Module commands on Longleaf Initialization on KillDevil More Module commands on KillDevil Introduction For Longleaf and KillDevil we have implemented “modules” utility to manage the user environment for different software versions. The distinct advantage of the modules approach is that the user is no longer required to […]

**» Subjects:** Research Computing
**» Tags:** dogwood, killdevil, longleaf, module, modules

Mathematical and Statistical Application – Matlab – Introduction to Matlab

**Description:** Table of Contents What is MATLAB? Getting started Mathematical functions Matrix generation Matrices and array operations Reading and writing data files Basic plotting Introduction to programming in MATLAB Additional help What is MATLAB? The name MATLAB stands for MATrix LABoratory. MATLAB is a high-performance language for technical computing. It integrates computation, visualization, and programming environment. […]

**» Subjects:** Math and Stat Applications, Research Computing
**» Tags:** introduction, Matlab, overview, statistical computing, tutorial

Mathematical and Statistical Application – Mathematica

**Description:** Overview Mathematica provides a fully integrated environment for technical computing. The usage of Mathematica is not only in the physical sciences, engineering and mathematics but also in the social science and commerce. It is also an important tool in computer science and software development. An overview of Mathematica’s key features is presented in the Tour […]

**» Subjects:** Math and Stat Applications, Research Computing
**» Tags:** mathematica, research computing, statistical computing

Mathematical and Statistical Application – Stata – Common FAQs

**Description:** Why do I get “.smcl” files when I try to output “.log” files in Stata? How can I change the format of data for my axes in my graph? How can I convert a string date variable into date formats that can be used for age calculations? Why is that when I attempted to paste […]

**» Subjects:** Computational, Math and Stat Applications, Research Computing, Scientific Applications
**» Tags:** FAQ, print, research computing, server, Stata, statistical computing

Updating an Image in the VCL

**Description:** Updating an Image Updating images is a simliar process to Creating new images. In order to update an image the user must be the owner of the image. The ownership of an image can be transferred by the original owner of that image or by a VCL site administrator. How to update a VCL image: […]

**» Subjects:** Research Computing, Virtual Computing Lab (VCL)
**» Tags:** research computing services, VCL

Gaussian: Tutorial on Water Single Point Energy and the Command Line

**Description:** Table of Contents Introduction Setup on the Available Clusters Run Gaussian in scratch space Tutorial Steps Running Gaussian on the Clusters Additional Links Introduction You can use command line execution to create and save a Gaussian input file. Below is an example based on restricted Hartree-Fock calculations on a 6-31G(d) basis set for water single […]

**» Subjects:** Research Computing, Scientific Applications
**» Tags:** chemistry, Gaussian, scientific computing