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. […]
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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 […]
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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 […]
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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 […]
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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 […]
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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. […]
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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 […]
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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 […]
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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: […]
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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 […]
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