Minnesota density functionals available in Gaussian03

The following functionals developed at Minnesota are available in Gaussian03:
Functional Availability
MPW1K Gaussian03 Revision A.01  and later
MPW3LYP Gaussian03 Revision A.01  and later
MPWLYP1W Gaussian03 Revision A.01  and later
PBE1W Gaussian03 Revision A.01  and later
PBELYP1W Gaussian03 Revision A.01  and later
BB1K Gaussian03 Revision A.01  and later
MPW1B95 Gaussian03 Revision A.01  and later
MPWB1K Gaussian03 Revision A.01  and later
MPWLYP1M Gaussian03 Revision A.01  and later
TPSS1KCIS Gaussian03 Revision C.01  and later
PBE1KCIS Gaussian03 Revision C.01  and later
TPSSLYP1W Gaussian03 Revision C.01  and later
PW6B95 MN-GFM
PWB6K MN-GFM
SOGGA MN-GFM
M05 Gaussian03 Revision E.01  and later
M05-2X Gaussian03 Revision E.01  and later
M06-L MN-GFM
M06 MN-GFM
M06-2X MN-GFM
M06-HF MN-GFM
M08-HX MN-GFM
M08-SO MN-GFM

Energies, analytic gradients, and analytic Hessian are available for all above functionals in Gaussian 03 and/or MN-GFM.

MN-GFM is a locally modified module of Gaussian. Our license does not allow distribution of this module.

Some functionals have their own keywords, whereas others require IOPs.  For further information on IOPS, see the descriptions at

   http://comp.chem.umn.edu/info/DFT.htm

Frequencies calculations with meta functionals are sensitive to the grid size. The keyword "int(grid=-96032)" is sometimes needed.

For MSI users only:

The MN-GFM functionals can be accessed from the MSI lab machines as well as the core resources with the command:

module load g03/mn

Users must be part of the gauss group to access this version of Gaussian. Please let Ben Lynch of MSI know if you or somebody in your user group need to be added to the gauss group.

The Gaussian license does not allow distribution of MN-GSM beyond MSI, which denotes Minnesota Supercomputing Institute.


Minnesota Density Functionals

Gaussian