LIBRARY-BASED ELECTRONIC STRUCTURE CALCULATION SYSTEM

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It is increasingly clear that the modern implementations of electronic structure calculation are becoming essential components of the research and educational environment. These technologies which were once only in the hands of software developers and expert users are rapidly moving into the classroom and laboratory environment where they can contribute not only to teaching but also to experimental design and the interpretation of data. Our experience in implementing this approach at the City of Hope has convinced us, and many of our colleagues, that a broad-based system with distributed access through the library and other locations will provide a significant information resource of general value to the City of Hope. We propose to demonstrate a replicable system for electronic structure calculation at the City of Hope that will contribute an information resource in teaching and research guided by the City of Hope?s IAIMS (CRIIS: Clinical and Research Integrated Information Systems) implementation process. Among the aims of the project are to: 1) Demonstrate a replicable implementation of electronic structure calculation software (Spartan 5.0, Gaussian 98, and Jaguar 3.5), NMR structure analysis software (FELIX97, and Insight II) and molecular modeling software (Cerius2). 2) Demonstrate a replicable system for open access to this software through the City of Hope research library and other distant sites on the City of Hope Campus. 3) Demonstrate a replicable system for training and consultation on the use of the software.