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By Riccardo Giacconi (auth.), Camillo Tosi (eds.)

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Extra info for Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry : October 12–13, 1987

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Of basis sets (19,57,64,126). The table indicates, for two levels of the compiler (Opt 0 and Opt 3), the CPU times obtained by using a standard FORTRAN diagonalization procedure (CBORIS) or a specially coded routine (CHlMTRANS) for the attached processor FPS 164. Calculations have been made on the IBM 4341 alone and on the IBM 4341 + FPS 164 configuration. With respect to the stand-alone configuration, speed gain attains a factor of about 25. The result is that typical batch jobs for the calculation of band structures of polymers now become almost real time jobs; they can, at the limit, be performed interactively and thus allow for a true theoretical molecular design of polymers with specific properties.

Figure 1 is a molecular model of a polymeric chain. It is an idealized representation of polyethylene. Polyethylene is widely used as plastic bags and films; on the chemical point of view, it is a member of the alkane series, C nH2 +2: methane, ethane, propane, butane, ... igure 1, polyethylene is viewed as a RaCkbone of carbon atoms in tetrahedral sp situations. Figure 1. Molecular representation of an oligomer of polyethylene, CxH2x 45 C. ), Strategies/or Computer Chemistry, 45-77. © 1989 by Kluwer Academic Publishers.

Ed. Eng!. l. Kwart and Kenneth King, Chern. Eng!.. 8. Sustrnann, ibid .. 19. Herndon, Joyner ~iiltts (1973 7301 J. Am. Chern. Hoffrnann. Angew. Chern. Inter. Ed. , ~, 781 (1969) 4. Botton! ;'; ;c.. Schlegel dni, J. Bernardi, M. Schlegel, J. Am. Chern. Hillier and Chern. Soc. Robb, fJ52 (1985): F. gottoni, 1. H. , in press. 5. , ~, 2657 (1969) 6. , ~, 724 (1971) 7. Whiteside S. Topiol, 1. 9. Robb, 10. ds and C. Seeger. Defrees, 981) 362 Faraday ~, 961 (1987) 11. Struct. , 138, 23 (1986 ) 12. (a) N.

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