dc.creator Wahl, Chris en_US dc.creator Huo, Winifred M. en_US dc.date.accessioned 2006-06-15T13:14:19Z dc.date.available 2006-06-15T13:14:19Z dc.date.issued 1963 en_US dc.identifier 1963-V-12 en_US dc.identifier.uri http://hdl.handle.net/1811/8343 dc.description Author Institution: Department, of Physics, University of Chicago, Laboratory of Molecular Structure and Spectra en_US dc.description.abstract “Automatic computer programs capable of producing accurate self-consistent field wave functions for diatomic molecules in LCAO-STO approximation have been completed and are in operation for the IBM 70900. These programs are the most efficient presently in existence; for example calculation of a single energy point for $F_{2}$ using a minimal basis set requires 53 sec whereas for a basis set equivalent to 30 STO’s in sigma symmetry and 20 of II symmetry (a total of 50 STO’s) it requires 15 min. These times insure 6 decimal place accuracy of integrals and refer to an IBM 7090; they will be markedly cut for the IBM 7094. Other program features, its performance characteristics, and availability to other research groups will be discussed. Results for representative molecules of the first row will be presented and analyzed.” en_US dc.format.extent 89170 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title ACCURATE LOSTO-MO-SCF CALCULATIONS FOR DIATOMIC MOLECULES OF FIRST ROW en_US dc.type article en_US
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