Table of Contents

	Capabilities of GAMESS
	Running GAMESS at the AHPCC
	Where to find more information about GAMESS
	Legal Details

Capabilities of GAMESS

Quick Summary of supported methods.

• SCF energies, gradients, and frequencies (RHF, ROHF, UHF, GVB, MCSCF).
• MP2 energies (RHF, ROHF, UHF), and gradients (RHF).
• CI energies (RHF, ROHF, GVB, MCSCF).
• AM1, PM3, MNDO energies, gradients, and frequencies (RHF, ROHF, UHF).

Running GAMESS at the AHPCC

To run GAMESS follow these steps:

	Follow the instructions in the getting started section.
	Prepare an input file and append .inp to the name, i.e. h2o.inp.
	Run the calculation with the command "gamess h2o" substituting the prefix of your input file for h2o.
	You may be asked platform specific information, such as the number of nodes you wish to use. Answer these prompts as you wish.
	GAMESS will create an output file with the same prefix as your input file, i.e. h2o.log.

A sample input file is shown below. This will run a RHF/3-21G single point calculation on N₂. If the input file had the name n2.inp you would would run the calculation with the command "gamess n2". The output file will have the name n2.log.

 $CONTRL SCFTYP=RHF RUNTYP=ENERGY UNITS=ANGS $END
 $SYSTEM MEMORY=2000000 $END
 $SCF    DIRSCF=.True. $END
 $GUESS  GUESS=HUCKEL $END
 $BASIS  GBASIS=N21 NGAUSS=3 $END
 $DATA
Nitrogen
C1
N   7  0.0 0.0 0.0
N   7  0.0 0.0 1.1
 $END

Take a look at the output file produced by the above input file.

Where to find more information about GAMESS

The GAMESS manuals can be found as a series of text files in the ~chem/gamess/manuals directory. The file INPUT.DOC describes the input format and all input options in great detail.

A large number of sample input and output files can be found in the ~chem/gamess/examples directory.

Check out the official GAMESS home page.

Legal Details

GAMESS is available to educational institutions and other selected users. Send requests to the following address.

or email Mike Schmidt at mike@si.fi.ameslab.gov or visit the GAMESS home page

Literature Citation:

GAMESS Version 21 Nov. 1995.
M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.J.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis, J.A.Montgomery
J.Comput.Chem. 14, 1347-1363 (1993)

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