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QC-Lab
Quantum Chemistry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules
Version 3.0 - published on 19 Jan 2010
doi:10254/nanohub-r1035.9 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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| Powered by | GAMESS (General Atomic and Molecular Electronic System) GAMESS is maintained by the members of the Gordon research group at Iowa State University. |
| 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) |
| Cite this work | Researchers should cite this work as follows: |
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