Gamess input and runscripts from E. Schumacher

The original "GAMESS" (General Atomic and Molecular Electronic Structure System), has been developed by the research group of Mark S. Gordon at several places since about 1980 and is now available from GAMESS-US at Ameslab, current version 11 AUG 2011 (R1). At this link you can get instructions on how to obtain the program package. It is available in several different binary versions and as Fortran source code. Navigate to this link, to download a script which automatically compiles/links Gamess-US on a Linux workstation. The exec runs on a single CPU, on nodes with several CPU's (SMP) or on a cluster of nodes.

Alex A. Granovsky, Lomonosov State University, Moscow, has developed Firefly(PC GAMESS) which runs under WinNT, Win2000, XP, Vista or Linux/Unix and is a highly optimized and debugged program. The current version is 7.1.G (build 5618, 11-26-2009). It is available as executable, binary, code for several CPU types. All versions are able to make use of nodes with multiple processors or in a cluster. Firefly offers higher order Møller-Plesset methods MP3 to MP4(full) = MP4SDTQ. These run between 5 to more than 20 times faster than the same methods with Gaussian03 (and identical results) on the same machine! A special benefit is an excellent DFT engine in PC Gamess.

Brett Bode, also from Ameslab, has created MacGamess which runs on PowerMacs, even on an iMac, or Intel-Macs. His MacMolPlt is an excellent free graphics program for the visualization of quantumchemical results. It now runs on Windows versions, too.

You find a description of the capabilities of Gamess versions here. Versions after 1999 offer Density Functional methods which have especially been accelerated in newer PC Gamess versions from 6.4.

Gamess comes with an excellent manual in postscript/pdf form and contains about 44 commented test samples which show input and output.

Gamess-US versions mentioned above can be obtained from GAMESS-US after registering. For Firefly(PC Gamess) you have to register at Firefly.

Gamess is one of a few non commercial ab initio electronic structure systems which are delivered for the price of downloading! Furthermore it is constantly developed. New releases are published every year. I find the detailed composition of Gamess input of excellent didactical value. The user learns to think about what he wants the program to do and can fine tune its behavior in a transparent way for his intentions.

PC GAMESS and Gamess-US can be run by simple input/run scripts offered here under the names RUNpcg (Windows, formerly PCGam), RUNpcglin, pcglin, and Gameix (the last three under Linux). There are several other "meta"-Gamess GUI's to be easily found with Google.

The output of Gamess can be read by MOLDEN, Molekel, gOpenMol and other visualizers.

GAMESS-US / Firefly (PC GAMESS)

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