August 21, 2007
Yan Zhao and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute,
University of Minnesota, Minneapolis, MN 55455-0431
mlgauss
is a computer program for performing geometry optimizations and calculating
single-point energies, gradients, and/or Hessians using the version 3 of
scaling all correlation (SAC/3) method, nine different multi-coefficient
correlation methods (MCCMs), and sixteen multi-coefficient extrapolated DFT
methods. The MCCMs include the MCCM/3
suite of four methods (MC-CO/3, MC-UT/3, MC-QCISD/3, MCG3/3), the BMC-QCISD,
BMC-CCSD, and BMC-CCSD-C methods, and the G3SX(MP3) and G3SX methods. The
multi-coefficient extrapolated DFT methods include MC3BB, MC3MPW, MC3MPWB,
MC3TS, MCCO-MPW, MCCO-MPWB, MCCO-TS, MCUT-MPW, MCUT-MPWB, MCUT-TS, MCQCISD-MPW,
MCQCISD-MPWB, MCQCISD-TS, MCG3-MPW, MCG3-MPWB, MCG3-TS, and MP2-IB. The mlgauss program is a set of scripts
written in PERL that use the optimizers and electronic structure routines in gaussian03 for geometry optimization and energy calculations.
MLGAUSS-version 2.0 manual
To obtain MLGAUSS 2.0:
The MLGAUSS package, version 2.0,
is available for downloading (Web access only) through Donald G. Truhlar at the
MLGAUSS 2.0 license form
Download MLGAUSS-version 2.0
Don Truhlar's Home Page
Computational Chemistry at the University of
Minnesota
Minnesota Supercomputing Institute
Department of Chemistry at the University of
Minnesota