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Tutorial Details: Running Computational Chemistry Codes Efficiently

Date: Thursday, September 15, 2005, 01:00 pm - 03:00 pm
Location: 402 Walter
Instructor(s): Benjamin J. Lynch, MSI

Several computational chemistry packages and platforms are available to researchers at MSI. This tutorial will explain why certain combinations of program, method, and platform work better than others. We will also discuss how calculations can be run as fast as possible. This tutorial will focus on calculations using wavefunction-based and DFT-based methods.

Prerequisites: Basic UNIX knowledge and some knowledge of computational chemistry