July 31, 2021

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

Licensing and downloading:

MLGAUSS - version 3.0 is licensed under the Apache License, Version 2.0.
The manual of MLGAUSS - version 3.0 is licensed under CC-BY-4.0.

Publications of results obtained with the MLGAUSS - version 3.0 software should cite the program and/or the article describing the program.

No guarantee is made that this software is bug-free or suitable for specific applications, and no liability is accepted for any limitations in the mathematical methods and algorithms used within. No consulting or maintenance services are guaranteed or implied.

The use of the MLGAUSS - version 3.0 implies acceptance of the terms of the licenses. The software may be downloaded here.

Links to other pages of interest:

This document last modified on Oct. 20, 2022
Updated by:  Software Manager