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QC-Lab

By Baudilio Tejerina

Northwestern University

Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

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Version 3.6 - published on 10 Mar 2014

doi:10.4231/D3RR1PM84 cite this

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    Selection of theoretical model and computational resources. Calculated structure (RHF/STO-3G) of a SWCNT(7,0) model. Analysis of the electrostatic potential on a transversal section of a model  of a SWCNT(7,0)

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Abstract

The aim of QC-Lab is to facilitate the elaboration and study of molecular theoretical models in Gas Phase and Solution. QC-Lab puts together the instructions in GAMESS language and automatically submits the job for execution. Once the task has been accomplished, QC-Lab retrieves the data where a variety of molecular properties may be read from: Optimum molecular structure, atomic charge distribution, dipole moment, thermodynamic state functions, etc.

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Introduction to GAMESS: includes a program summary and credits.

Input Description: Control program keywords.

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GAMESS (General Atomic and Molecular Electronic System) GAMESS is maintained by the members of the Gordon research group at Iowa State University. The current version in the NanoHUB is 1-MAY-2013 (R1)

References

Schmidt M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L. together with Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 14, 1347-1363 (1993)

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Researchers should cite this work as follows:

  • Baudilio Tejerina (2014), "QC-Lab," http://nanohub.org/resources/qclab. (DOI: 10.4231/D3RR1PM84).

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