ABCC : Application's document Page

GAMESS

June, 2004

Quantum Chemistry

GAMESS is maintained by the members of the Gordon research group at Iowa State University. 

GAMESS is a program for ab initio quantum chemistry. 

Briefly, GAMESS can compute wavefunctions ranging from RHF, ROHF, UHF, GVB, and 
MCSCF, with CI and MP2 energy corrections available for some of these. Analytic 
gradients are available for these SCF functions, for automatic geometry 
optimization, transition state searches, or reaction path following. Computation 
of the energy hessian permits prediction of vibrational frequencies. 

A variety of molecular properties, ranging from simple dipole moments to 
frequency dependent hyperpolarizabilities may be
computed. 

Many basis sets are stored internally, and together with effective core 
potentials, all elements up to Radon may be included in molecules. 

Many of the computational functions can be performed using direct techniques, 
or in parallel on appropriate hardware.

A detailed description of the program is available in the following journal article:

"General Atomic and Molecular Electronic Structure System"  M.W.Schmidt, 
 K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, 
N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus,
M.Dupuis, J.A.Montgomery J. Comput. 
Chem., 14, 1347-63(1993). 

SGI MIPS (Irix), SGI Altix (Linux), IBM, Linux 

/usr/local/fbscapp/gamess 

Account at ABCC systems is required to
use GAMESS.

The command to launch GAMESS is:
 /usr/local/fbscapp/gamess/runmgs input_file num_processors output_file (output_file is optional).  
Note, that input_file should be the name of GAMESS' input file without the .inp extension.

Keep in mind, that GAMESS jobs should be executed via batch
system. 

Text files INTRO.DOC and INPUT.DOC are available in GAMESS' main directory.
 Also, available in the PDF format on GAMESS'
website. 

Karol Miaskiewicz
miaskiew@ncifcrf.gov
301-8465664 

miaskiew

2002-06-28

miaskiew

2004-09-14