GAMESS

Short Description: Ab initio quantum chem (wavefunctions)

Long Description:
GAMESS is a program for ab initio quantum chemistry to 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.

Category: Applications - Scientific and Engineering: Chemical Engineering
Applications - Scientific and Engineering: Computational Chemistry
Applications - Scientific and Engineering: Materials Science

Vendor/Developer: Gordon research group at Iowa State University

Vendor Website: http://www.msg.ameslab.gov/GAMESS/GAMESS.html

Software Website: http://www.arl.hpc.mil/PET/cta/ccm/software/manuals/gamess/

Programming Language:

Terms of Use:

Installed Copies:

NCSA: Intel 64 Linux Cluster (Version - Mar 07)
NCSA: SGI Altix (Version - Mar 07)