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

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