October 17, 2012

MLGAUSS-version 3.0

Yan Zhao, Rubén Meana-Pañeda, 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 ten different multi-coefficient correlation methods that include the version 3 of scaling all correlation (SAC/3) method, three balanced multi-coefficient correlation (BMC) methods (BMC-QCISD, BMC-CCSD, BMC-CCSD-C), and the version 3 of six different multi-coefficient correlated (MCCM/3) methods (MC-CO/3, MC-UT/3, MC-QCISD/3, MCG3/3, G3SX(MP3), and G3SX); sixteen multi-coefficient extrapolated DFT methods, also called doubly hybrid DFT (MC3BB, MC3MPW, MC3MPWB, MC3TS, MCCO-MPW, MCCO-MPWB, MCCO-TS, MCUT-MPW, MCUT-MPWB, MCUT-TS, MCQCISD-MPWB, MCUT-TS, MCQCISD-MPW, MCQCISD-MPWB, MCQCISD-TS, MCG3-MPW, MCG3-MPWB, and MCG3-TS); and one infinite basis (IB) method (MP2/IB). The mlgauss uses optimizers in gaussian09 or gaussian03 for geometry optimization.  

MLGAUSS description:

MLGAUSS-version 3.0 manual

To obtain MLGAUSS 3.0:

The MLGAUSS package, version 3.0, is available for downloading (Web access only) through Donald G. Truhlar at the University of Minnesota. To obtain MLGAUSS from Minnesota, please fill out the online license form at the link below. You will then receive the password required for downloading by email. MLGAUSS distribution at Minnesota is currently being handled by Software Manager.

MLGAUSS 3.0 user or group license form
MLGAUSS 3.0 site license form
Download MLGAUSS-version 3.0

Links to other pages of interest:

Don Truhlar's Home Page
Computational Chemistry at the University of Minnesota
Minnesota Supercomputing Institute
Department of Chemistry at the University of Minnesota

This document last modified Wednesday, 17-Oct-2012 11:24:26 CDT
Updated by:  Software Manager