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author | Yuri Victorovich <yuri@FreeBSD.org> | 2018-10-14 03:18:45 +0000 |
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committer | Yuri Victorovich <yuri@FreeBSD.org> | 2018-10-14 03:18:45 +0000 |
commit | cd28aeb47b4e2a34204e72d614661de243552b5f (patch) | |
tree | 8f413b3e397b2deb807e20a7dda98f95370b4d91 /science/gamess-us/pkg-descr | |
parent | ff163c208bdf6528f5a02520956d04c4cd2f27a9 (diff) | |
download | ports-cd28aeb47b4e2a34204e72d614661de243552b5f.tar.gz ports-cd28aeb47b4e2a34204e72d614661de243552b5f.zip |
Notes
Diffstat (limited to 'science/gamess-us/pkg-descr')
-rw-r--r-- | science/gamess-us/pkg-descr | 21 |
1 files changed, 21 insertions, 0 deletions
diff --git a/science/gamess-us/pkg-descr b/science/gamess-us/pkg-descr new file mode 100644 index 000000000000..4c9698169452 --- /dev/null +++ b/science/gamess-us/pkg-descr @@ -0,0 +1,21 @@ +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/ |