Minnesota
density
functionals available in NWChem
The
following functionals developed at Minnesota are available in NWChem:
| Functional |
Availability
|
| MPW3LYP |
Version 4.7 and later |
| BB1K |
Version 5.0 and later |
| MPW1B95 |
Version
5.0 and later |
| MPWB1K |
Version
5.0 and later |
| PW6B95 |
Version
5.0 and later |
| PWB6K |
Version
5.0 and later |
| M05 |
Version
5.0 and later |
| M05-2X |
Version
5.0 and later |
| M06-L |
Version
5.1 and later |
| M06 |
Version
5.1 and later |
| M06-2X |
Version
5.1 and later |
| M06-HF |
Version
5.1 and later |
| M08-HX |
Version
6.3 and later |
| M08-SO |
Version
6.3 and later |
| M11-L |
Version
6.3 and later |
| M11 |
Version
6.3 and later |
Energies and analytic gradients are available for all the above functionals
in NWChem.
Note: There was a bug in the DFT grid subroutine in the NWChem
Version 5.0. See
here
for the details. This bug has been fixed in Version 5.1.
Frequently Asked Questions:
Q1. How to
reproduce a Gaussian calculation using NWChem?
A1: In order
to match an NWChem calculation to a G09 one, one needs to do the
following:
In the Gaussian route section, specify the
keywords:
scf=(tight) nosym
integral(grid=ultrafine)
In the NWChem "dft" section,
specify:
grid lebedev 90 14 ssf euler
where ssf specifies the default Stratmann-Scuseria weighting scheme in
G09, and euler specifies the defaut Euler-McLaurin radial quadrature
wih the transformation devised by C.W. Murray, N.C. Handy, and G.L.
Laming, Mol. Phys.78, 997 (1993).
One must also be careful about using Cartesian or spherical harmonic d and f functions.
Some basis sets like 6-31G(d) are defined to use Cartesian subshells for d functions,
whereas others like 6-311G(2df,2p) and cc-pVTZ are defined to use spherical harmonic d
and f subshells. Gaussian 03 or Gaussian 09 will correctly make these choices by default.
But the default in NWChem is always to use Cartesian d and f functions. Thus, unless one
is using a basis set like 6-31G(d), one should do the following:
In the NWChem "basis" section,
specify:
basis "ao basis" spherical
Minnesota
Density Functionals
NWChem
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