Chem 380.37 Lecture Notes 2

Chem 380.37 Lecture Notes 2 - History of Scientific...

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History of Scientific Computing Topics to be addressed: Growth of computing power Beginnings of Computational Chemistry History of modern operating system for scientific computing: UNIX Current computing power and what can be done with Computational Chemistry The future of Computational Chemistry
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Beginnings of Computing • Developed for calculations of ballistic trajectories • Programs were entered by hardwiring WW II -­૒ ENIAC (Electronic Numerical Integrator And Computer) Early History of Computing: 1950s During this time: – computers were expensive and difficult to use – access was restricted (military use) MANIAC 1952 – First program stored internally – Used to design H bomb – 2300 vacuum tubes
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Early History of Computing: 1950s UNIVAC 1951 – Developed by Army, Census Bureau, NBS – 43 total machines were produced The UNIVAC • 5000 vacuum tubes • First magnetic tape storage By the Mid to late 50s: – Fewer than 1000 computers existed in US.
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How Computational Chemistry Began • First Computational Chemistry application: University of Chicago • Used UNIVAC at Wright AFB How Computational Chemistry Began Bernard Ransil (U Chicago) – Calculations on diatomic molecules – Performed in machine language – Calculations took 1 1/2 years to complete – 12 diatomic molecule calculations finished by late 1959 – reasonable agreement achieved (1-­૒2 sig figures) with experimental dipole moments, ionization potentials, etc.
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