QC-Lab

Quantum Chemsitry Lab

Launch Tool

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Archive Version 2.2.2
Published on 15 Jan 2009, unpublished on 02 Nov 2009 All versions

doi:10.4231/D3PC2T82C cite this

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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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GAMESS (General Atomic and Molecular Electronic System)
GAMESS is maintained by the members of the Gordon research group at Iowa State University.

Cite this work

Researchers should cite this work as follows:

  • Baudilio Tejerina (2022), "QC-Lab," https://nanohub.org/resources/qclab. (DOI: 10.4231/D3PC2T82C).

    BibTex | EndNote

Tags

  1. ab initio
  2. chemistry
  3. computational materials science
  4. density functional theory (DFT)
  5. GAMESS
  6. materials science
  7. Molecular Medicine
  8. molecular modeling
  9. nanoelectronics
  10. NCN Group - Chemistry
  11. NCN Group - Materials Science
  12. NCN@Northwestern Supported
  13. QC-Lab
  14. quantum chemistry
  15. theoretical chemistry