Date of most recent change to this page:
Date of version 2.0: Jan. 4, 2007
MN-NWCHEMFM adds the following new capabilities to NWChem-version 5.0:
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.
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.