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General atomic and molecular electronic structure system
Abstract
A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication. Emphasis is given to novel features of the program. The parallelization strategy used in the RHF, ROHF, UHF, and GVB sections of the program is described, and detailed speecup results are given. Parallel calculations can be run on ordinary workstations as well as dedicated parallel machines. © John Wiley & Sons, Inc.
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Cited by
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Metadata
- Authors
- 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., Windus, T. L., Dupuis, M., & Montgomery, J. A.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1993-11
- Volume
- 14
- Issue
- 11
- Pages
- 1347-1363
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2022950330
- Cited by
- 20,204
- References
- 0
- FWCI
- 78.55
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: General atomic and molecular electronic structure system. https://app.cochat.ai/papers/10.1002/jcc.540141112
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- 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., Windus, T. L., Dupuis, M., & Montgomery, J. A. (1993). General atomic and molecular electronic structure system. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.540141112
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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