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Tutorial Details: Introduction to NWChem

Date: Thursday, October 26, 2006, 01:00 pm - 03:00 pm
Location: 402 Walter
Instructor(s): Benjamin J Lynch, MSI

NWChem is a program that can be used to calculate a variety of chemical properties. NWChem is primarily used for carrying out electronic structure calculations. In particular, it is used for problems that can scale to hundreds of processors. This tutorial will give an overview of the program capabilities, a detailed description of how to run the program here at the Institute, and tips on how to run jobs efficiently.

Prerequisites: General chemistry and basic UNIX knowledge is helpful