Gaussian 03 Online Manual
Last
update: 2 October 2006
FMM
Force the use of the fast multipole method [29,30,31,32,33,490,491,492] if possible. The use of FMM is automated in Gaussian 03. The NoFMM keyword may be used to prevent this facility from being used.
Gaussian 03 generally turns on the FMM facility when using it provides even a modest performance gain (say, 1.2x). For a molecule with no symmetry, FMM is enabled for nonsymmetric molecules with 60 atoms or more for both Hartree-Fock and DFT. For molecules with high symmetry, FMM is enabled for Hartree-Fock and hybrid DFT above 240 atoms and for pure DFT above 360 atoms. For molecules with low (but non-zero) symmetry, intermediate thresholds are used. You will begin to see substantial performance improvements (2x or better) with another factor of two in system size.
Of course, the exact results will vary from case to case (compact systems show the least speedup; stretched out linear ones the most), but the defaults are very unlikely to enable FMM when it has a negative effect on performance and are also as unlikely to fail to enable it when it would be worth a factor of 1.5x or more. Thus, users are unlikely to need to control FMM by hand except for some very unusual special cases, such as nearly linear polypeptides and long carbon nanotubes.
LMax=N
Specifies the maximum order multipole. The default is 25 (or 15 when SCF=Sleazy
is used).
Levels=N
Specifies the number of levels to use
in the FMM. The default is 8 for molecules and is adjusted dynamically for PBC.
Tolerance=N
Specifies the accuracy level as 10-N. The default values for N
are 8 for single point energy calculations and 10 for other calculation types.
BoxLen=N
Sets the minimum box length (size) to N/10 Bohrs. By default, N
is 30.
AllNearField
Turn on all near-field in FMM.
Energies, gradients and frequencies for HF, pure and hybrid DFT. This keyword may also be used within method specifications for ONIOM layers.
