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 user or group license form
MLGAUSS 2.0 site 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