General atomic and molecular electronic structure system
Michael W. Schmidt
1
,
Kim K Baldridge
1
,
Jerry A Boatz
1
,
Steven T Elbert
1
,
Mark Gordon
1
,
Jan H. Jensen
1
,
Shiro Koseki
1
,
Nikita Matsunaga
1
,
Kiet Nguyen
1
,
Shujun Su
1
,
Theresa L. Windus
1
,
M. Dupuis
2
,
John Montgomery
3
2
IBM Corporation, Dept. MLMA/428, Neighborhood Road, Kingston, New York 12401
|
3
United Technologies Research Center, East Hartford, Connecticut 06108
|
Publication type: Journal Article
Publication date: 1993-11-01
scimago Q1
wos Q2
SJR: 0.933
CiteScore: 6.5
Impact factor: 4.8
ISSN: 01928651, 1096987X
General Chemistry
Computational Mathematics
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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Cite this
GOST
Copy
Schmidt M. W. et al. General atomic and molecular electronic structure system // Journal of Computational Chemistry. 1993. Vol. 14. No. 11. pp. 1347-1363.
GOST all authors (up to 50)
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Schmidt M. W., Baldridge K. K., Boatz J. A., Elbert S. T., Gordon M., Jensen J. H., Koseki S., Matsunaga N., Nguyen K., Su S., Windus T. L., Dupuis M., Montgomery J. General atomic and molecular electronic structure system // Journal of Computational Chemistry. 1993. Vol. 14. No. 11. pp. 1347-1363.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1002/jcc.540141112
UR - https://doi.org/10.1002/jcc.540141112
TI - General atomic and molecular electronic structure system
T2 - Journal of Computational Chemistry
AU - Schmidt, Michael W.
AU - Baldridge, Kim K
AU - Boatz, Jerry A
AU - Elbert, Steven T
AU - Gordon, Mark
AU - Jensen, Jan H.
AU - Koseki, Shiro
AU - Matsunaga, Nikita
AU - Nguyen, Kiet
AU - Su, Shujun
AU - Windus, Theresa L.
AU - Dupuis, M.
AU - Montgomery, John
PY - 1993
DA - 1993/11/01
PB - Wiley
SP - 1347-1363
IS - 11
VL - 14
SN - 0192-8651
SN - 1096-987X
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{1993_Schmidt,
author = {Michael W. Schmidt and Kim K Baldridge and Jerry A Boatz and Steven T Elbert and Mark Gordon and Jan H. Jensen and Shiro Koseki and Nikita Matsunaga and Kiet Nguyen and Shujun Su and Theresa L. Windus and M. Dupuis and John Montgomery},
title = {General atomic and molecular electronic structure system},
journal = {Journal of Computational Chemistry},
year = {1993},
volume = {14},
publisher = {Wiley},
month = {nov},
url = {https://doi.org/10.1002/jcc.540141112},
number = {11},
pages = {1347--1363},
doi = {10.1002/jcc.540141112}
}
Cite this
MLA
Copy
Schmidt, Michael W., et al. “General atomic and molecular electronic structure system.” Journal of Computational Chemistry, vol. 14, no. 11, Nov. 1993, pp. 1347-1363. https://doi.org/10.1002/jcc.540141112.