General atomic and molecular electronic structure system

@article{Schmidt1993GeneralAA,
  title={General atomic and molecular electronic structure system},
  author={Michael W. Schmidt and Kim K. Baldridge and Jerry A. Boatz and Stephen T. Elbert and Mark S. Gordon and Jan H. Jensen and Shiro Koseki and Nikita Matsunaga and Kiet A Nguyen and Shujun. Su and Theresa L. Windus and Michel Dupuis and John A Montgomery},
  journal={Journal of Computational Chemistry},
  year={1993},
  volume={14}
}
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… Expand
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Check Den: a computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density
  • L. Pacios
  • Mathematics, Medicine
  • Comput. Biol. Chem.
  • 2003
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A program to compute many functions dependent on the electron density rho(r) from the results of ab initio molecular calculations is presented and the performance and portability of the program is discussed. Expand
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