General atomic and molecular electronic structure system

TLDR

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. The paper presents the ab initio quantum chemistry package GAMESS, emphasizing its novel features. The program employs a parallelization strategy for RHF, ROHF, UHF, and GVB sections, enabling runs on both ordinary workstations and dedicated parallel machines, with detailed speedup results provided. Speedup results demonstrate efficient parallel performance across the RHF, ROHF, UHF, and GVB sections. © John Wiley & Sons, Inc.

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.