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Tags: gamess

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  1. Resources for Materials Science and Engineering

    Ab initio electronic structure simulation tools ABINIT :ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...

  2. Large-scale first principles configuration interaction calculations of optical absorption in boron clusters

    07 Mar 2012 | Papers | Contributor(s): Ravindra L Shinde

    We have performed systematic large-scale all-electron correlated calculations on boron clusters Bn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each...

  3. GAMESS (General Atomic and Molecular Electronic Structure System)

    This page provides links to various nanoHUB resources related to GAMESS (General Atomic and Molecular Electronic Structure System). The QC-Lab tool (Quantum Chemistry Lab tool), powered by GAMESS,..., a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.