General atomic and molecular electronic structure system
1993/11/01 by Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz +11 · 128 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Inorganic Fluorides and Related Compounds
paper · doi:10.1002/jcc.540141112
openalex publication_date 1993/11/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
Abstract
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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