Minnesota density functionals available in Gaussian 09

The following functionals developed at Minnesota are available in Gaussian 09:
Functional Availability
MPW1K Gaussian 09 Revision A.01  and later
MPW3LYP Gaussian 09 Revision A.01  and later
MPWLYP1W Gaussian 09 Revision A.01  and later
PBE1W Gaussian 09 Revision A.01 and later
PBELYP1W Gaussian 09 Revision A.01  and later
BB1K Gaussian 09 Revision A.01  and later
MPW1B95 Gaussian 09 Revision A.01  and later
MPWB1K Gaussian 09 Revision A.01  and later
MPWLYP1M Gaussian 09 Revision A.01  and later
TPSS1KCIS Gaussian 09 Revision A.01  and later
PBE1KCIS Gaussian 09 Revision A.01  and later
TPSSLYP1W Gaussian 09 Revision A.01  and later
PW6B95 MN-GFM (4.0 or later)
PWB6K MN-GFM (4.0 or later)
SOGGA Gaussian 09 Revision D.01  and later
SOGGA11 Gaussian 09 Revision D.01  and later
M05 Gaussian 09 Revision A.01  and later
M05-2X Gaussian 09 Revision A.01  and later
M06-L Gaussian 09 Revision A.01  and later
M06 Gaussian 09 Revision A.01  and later
M06-2X Gaussian 09 Revision A.01  and later
M06-HF Gaussian 09 Revision A.01  and later
M08-HX MN-GFM (4.0 or later)
M08-SO MN-GFM (4.0 or later)
SOGGA11-X Gaussian 09 Revision D.01  and later
M11 Gaussian 09 Revision D.01  and later
N12 Gaussian 09 Revision D.01  and later
MN12-L Gaussian 09 Revision D.01  and later
GAM MN-GFM (6.5 or later)
MN15-L MN-GFM (6.6 or later)
MN15 MN-GFM (6.7 or later)
revM06-L MN-GFM (6.8 or later)
revM06 MN-GFM (6.9 or later)
revM11 MN-GFM (6.10)

Energies, analytic gradients, and analytic Hessian are available for all the above functionals in Gaussian 09 and/or MN-GFM.

MN-GFM is a locally modified module of Gaussian. Note MN-GFM is currently available only for G03 and G09. 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


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 gaussian/g09.c01.MNGFM6.10

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.

Suggested grid for numerical integration in Gaussian:

The "UltraFine" grid is suggested for most purposes. For meta functionals, it is often better to use an even finer grid. For example, the finer grid denoted by the keyword Int(Grid=-96032) should be used for frequency calculations to eliminate some small imaginary frequencies.

Minnesota Density Functionals

Gaussian
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