Minnesota density functionals available in Gaussian 03

The following functionals developed at Minnesota are available in Gaussian 03:
Functional Availability
MPW1K Gaussian 03 Revision A.01  and later
MPW3LYP Gaussian 03 Revision A.01  and later
MPWLYP1W Gaussian 03 Revision A.01  and later
PBE1W Gaussian 03 Revision A.01  and later
PBELYP1W Gaussian 03 Revision A.01  and later
BB1K Gaussian 03 Revision A.01  and later
MPW1B95 Gaussian 03 Revision A.01  and later
MPWB1K Gaussian 03 Revision A.01  and later
MPWLYP1M Gaussian 03 Revision A.01  and later
TPSS1KCIS Gaussian 03 Revision C.01  and later
PBE1KCIS Gaussian 03 Revision C.01  and later
TPSSLYP1W Gaussian 03 Revision C.01  and later
PW6B95 MN-GFM
PWB6K MN-GFM
SOGGA MN-GFM
M05 Gaussian 03 Revision E.01  and later
M05-2X Gaussian 03 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 the 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 description at

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

Frequency calculations with meta functionals are sensitive to the grid size. The keywords Int(Grid=SuperFine) or "Int(Grid=-96032)" are sometimes needed.

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-GFM beyond MSI, which denotes Minnesota Supercomputing Institute.


Minnesota Density Functionals

Gaussian