This module provides the quantum chemistry package GAMESS version 12052014
via command '/opt/bwhpc/common/chem/gamess/12052014/rungms'. Rungms is a script you should adapt to your own environment. The binary/palin gamess programm is called 'gamess.01.x'.
This program was built with 'IMPI'.
GAMESS is a program for ab initio molecular quantum chemistry.
Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF,
GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include
Configuration Interaction, second order perturbation Theory, and
Coupled-Cluster approaches, as well as the Density Functional Theory
approximation. Excited states can be computed by CI, EOM, or TD-DFT
Nuclear gradients are available, for automatic geometry optimization,
transition state searches, or reaction path following. Computation
of the energy hessian permits prediction of vibrational frequencies,
with IR or Raman intensities. Solvent effects may be modeled by the
discrete Effective Fragment potentials, or continuum models such as
the Polarizable Continuum Model. Numerous relativistic computations
are available, including infinite order two component scalar relativity
corrections, with various spin-orbit coupling options. The Fragment
Molecular Orbital method permits use of many of these sophisticated
treatments to be used on very large systems, by dividing the computation
into small fragments. Nuclear wavefunctions can also be computed,
in VSCF, or with explicit treatment of nuclear orbitals by the NEO code.
* Ames Laboratory/Iowa State University
* Vendor-documentation (including 'run in MPI environment', 'cimshell')
See also: /opt/bwhpc/common/chem/gamess/12052014/machines/readme.unix
* Vendor-test-examples (pdf format):
I M P O R T A N T
*** Explore the file 'README' in the bwhpc-examples folder! ***
In case of problems, please contact: bwhpc(at)uni-konstanz.de.
This module is not mandatory.