General atomic and molecular electronic structure system

作者：Michael W. I. Schmidt, Kim K. Baldridge, Jerry A. Boatz, Stephen T. Elbert, Mark S. Gordon, Jan Halborg Jensen, Shiro Koseki, Nikita Matsunaga, Kiet Anh Nguyen, Shujun Su, Theresa L. Windus, Michel Dupuis, John A. Jr. Montgomery · 发表于：Journal of Computational Chemistry · 年份：1993 · DOI：10.1002/jcc.540141112 · 被引用次数：20311 · 研究领域：Advanced NMR Techniques and Applications、Advanced Chemical Physics Studies、Inorganic Fluorides and Related Compounds

Abstract A description of theab initioquantum 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.