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Large-scale first principles configuration interaction calculations of optical absorption in boron clusters
07 Mar 2012 | Publications | 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 clus- …
https://nanohub.org/resources/13404
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GAMESS (General Atomic and Molecular Electronic Structure System)
This page provides links to various nanoHUB resources related to GAMESS (General Atomic and Molecular Electronic System). The |QC-Lab tool (Quantum Chemistry Lab tool), powered by GAMESS, facilitates …
https://nanohub.org/wiki/GAMESS
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Resources for Materials Science and Engineering
This is a draft accumulation of the electronic structure and molecular dynamics codes hosted on nanoHUB. We will need to link properly to the tools and the supplemental material. …
https://nanohub.org/wiki/MaterialScienceSimulationTools