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 3.8 - published on 25 Oct 2022

doi:10.21981/NT2F-D357 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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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.

  • PLEASE NOTE: For satisfactory functionality of this tool, the user graphical interface (GUI) requires a good performance graphics card on your computer. Although the computation is carried out in the NanoHUB servers, the graphics being displayed on your browser are actually processed on the GPU of you computer. In general, relatively old GPUs considerably dwindle the quality, or rather the speed, of the graphical visualization of the results.
  • Introduction to GAMESS: includes a program summary and credits.
  • Input Description: Control program keywords.
  • GAMESS Web site.

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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)


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 (2022), "QC-Lab," https://nanohub.org/resources/qclab. (DOI: 10.21981/NT2F-D357).

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