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Lecture Paul S. Bagus

Rooster

WanneerWaar
17 juni 2011 FWN-Building 5116.0116, Nijenborgh 4, 9747 AG, Groningen
Speaker: Prof. Dr. Paul S. Bagus
Affiliation: Chemistry, University of North Texas, Denton, USA
Title:

Early Years of Quantum Chemistry at Chicago (LMSS) and San Jose (IBM):

Lessons That are Relevant Today
Date: Fri Jun 17, 2011
Start: 09.30
Location: FWN-Building 5116.0116
Host: R. Broer
Telephone: +31 50 363 4374

Abstract

Presentations at the 1959 Boulder conference on Molecular Quantum Mechanics showed the potential of rigorous non-empirical, ab initio, quantum chemical calculations to address and solve chemical problems. About 25% of the papers in the conference proceedings, published in Reviews of Modern Physics, were contributions from the Laboratory of Molecular Structure and Spectra, LMSS, directed by Roothaan and Mulliken, at the University of Chicago. During the 1960’s several people from LMSS moved to Clementi’s department at the IBM Research Laboratory in San Jose, California to continue the development and application of programs for the calculation of Hartree-Fock and correlated wavefunctions. Because of limitations of available computers calculations often had to be individually designed to contain the correct chemistry and still be computationally feasible. A selection of work from LMSS and IBM San Jose, whose ideas and concepts are relevant to the way we use and understand calculations today, will be reviewed.

Laatst gewijzigd:22 oktober 2012 14:30