DIRDYVTST


Feb. 27, 2008
 
  DIRDYVTST is an interface of NWChem with POLYRATE for carrying out DIRect
DYnamics calcuations. NWChem is a computational chemistry package
designed to run on high-performance parallel supercomputers. Code
capabilities include the calculation of molecular electronic energies and
analytic gradients using Hartree-Fock self-consistent field theory,
density function theory, and second-order perturbation theory. For all
methods, geometry optimization is available to determine energy minima and
transition states. POLYRATE is a computer program for the calculation of
chemical reaction rates of polyatomic species (and also atoms and diatoms
as special cases and reactions at crystalline surfaces as an added
option). 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
multidimensional tunneling contributions.

For information about DIRDYVTST, see For information about DIRDYVTST, see

http://www.emsl.pnl.gov/docs/nwchem/doc/user/node40.html#SECTION004010000000000000000

For information about POLYRATE see

http://t1.chem.umn.edu/polyrate

For information about NWChem see

http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

and

http://www.emsl.pnl.gov/docs/nwchem/doc/user/node3.html



Citation


The use of NWChem should be acknowledged in any publications that use results obtained with NWChem.
The acknowledgment should be of the form:

NWChem Version 5.1, as developed and distributed by Pacific Northwest
National Laboratory, P.O. Box 999, Richland, Washington 99352 USA, and
funded by the U.S. Department of Energy, was used to obtain some of these results.

The words ``A modified version of'' should be added at the beginning, if appropriate.

Please use the following citation when publishing results obtained with NWChem:

High Performance Computational Chemistry Group, NWChem, A Computational
Chemistry Package for Parallel Computers, Version 5.1 (2007), Pacific
Northwest National Laboratory, Richland, Washington 99352, USA.


If you use the DIRDYVTST portion of NWChem, please also use the additional citation:
B. C. Garrett, Y.-Y. Chuang, D. G. Truhlar, R. A. Kendall, and T. L.
Windus, DIRDYGAUSS, Environmental Molecular Sciences Laboratory, Pacific
Northwest National Laboratory, Richland, WA, May 2002.


as well as the citation given in the POLYRATE manual.