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authorYuri Victorovich <yuri@FreeBSD.org>2018-10-14 03:18:45 +0000
committerYuri Victorovich <yuri@FreeBSD.org>2018-10-14 03:18:45 +0000
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+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 procedures. 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.
+
+This is the 'US' fork of GAMES. 'UK' fork also exists.
+
+WWW: https://www.msg.chem.iastate.edu/gamess/