Minnesota - NWCHEM Functional Module

Date of most recent change to this page: 
Date of version 2.0:   Jan. 4, 2007

MN-NWCHEMFM-version 2.0

Yan Zhao and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, U. S. A.


MN-NWCHEMFM (Minnesota NWCHEM Functional Module) is a module written in FORTRAN 90 for incorporation of the M06 suite of density functionals into NWChem-version 5.0.

MN-NWCHEMFM adds the following new capabilities to NWChem-version 5.0:

  • The M06-L, M06-HF, M06, and M06-2X Density Functionals
  • VS98 (also called VSXC) Functional
  • Details of the test suite are given in the users manual.

    Note that all functionals in MN-NWCHEMFM-version 1.0, in particular, B1B95, BB1K, MPW1B95, MPWB1K, PW6B95, PWB6K, M05, and M05-2X, have been incorperated in the NWChem-version 5.0 program.

    Availability and Distribution

    For information regarding the availability of MN-NWCHEMFM-version 2.0, please contact Don Truhlar.

    Source code

    NWChem-version 5.0 is available from The William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a U.S. Department of Energy national scientific user facility located at Pacific Northwest National Laboratory (PNNL) in Richland.

    Discription of NWChem

    NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. NWChem provides many methods to compute the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. By using the DIRDYVTST module of NWChem, the user can write an input file to the POLYRATE program, which can be used to calculate rate constants including quantum mechanical vibrational energies and tunneling contributions. A variety of methods are available to calculate energies and analytic first derivatives with respect to atomic coordinates; these methods include, in version 5.0, Kohn-Sham and hybrid self consistent field (SCF) calculations employing the M05 and M05-2X density functionals. The M06 suite of density functionals may be employed by enhancing NWChem with MN-NWCHEMFN. Other capabilities of NWChem are described at the NWChem home page.

    Users Manual

    MN-NWCHEMFM Users Manual in PDF format


    Platforms MN-NWCHEMFM has been tested on