Acknowledging MSCF Use

Recommended acknowledgements and citations for the Molecular Science Computing Facility, Ecce, and NWChem. Sometimes PNNL/EMSL research staff are listed as co-authors on publications resulting from User research performed in the MSCF due to their significant scientific contribution. If PNNL/EMSL staff are listed as co-authors, you are required to notify the staff member prior to submission so that the publication can be reviewed and processed through PNNL's clearance system.

Acknowledgement for using the MSCF

Publications or presentations that result from research which has used resources of the Molecular Science Computing Facility should include the following acknowledgement:

This research was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory, operated for the Department of Energy by Battelle.

The short version of the MSCF Acknowledgement is to be used only for short communications or letters where space is limited to 4 pages or less.

This research was performed in part using the MSCF in EMSL, a national scientific user facility sponsored by the U.S. DOE, OBER and located at PNNL.

Acknowledgement for using Ecce

To see proper citations and acknowledgements for reporting the results of using unmodified or modified versions of the Ecce software, please refer to Citation Ecce User Registration on the Ecce home page Ecce User Registration.

Acknowledgement for using NWChem

To see proper citations and acknowledgements for reporting the results of using unmodified or modified versions of the NWChem software, please refer to Section 1.1 "Citation" in the NWChem User Documentation Ecce User Registration

NWChem references

M.F. Guest, E. Apra, D. E. Bernholdt, H. A. Fruchtl, R. J. Harrison, R. A. Kendall, R. A. Kutteh, J. B. Nicholas, J. A. Nichols, M. S. Stave, A. T. Wong, R. J. Littlefield and J. Nieplocha, "High Performance Computational Chemistry: Towards Fully Distributed Parallel Algorithms", in High Performance Computing: Symposium 1995, Grand Challenges in Computer Simulation, Adrian M. Tentner, Editor, Proceedings of the 1995 Simulation Multiconference, April 9-13, 1995, Phoenix, Arizona, Simulation Councils, Inc., The Society for Computer Simulation, San Diego, CA, 1995. pp. 511-521.

M.F. Guest, E. Apra, D. E. Bernholdt, H. A. Fruchtl, R. J. Harrison, R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, "High Performance Computational Chemistry: NWChem and Fully Distributed Parallel Applications", in Advances in Parallel Computing, 10, High Performance Computing: Technology, Methods, and Applications, Eds. J. Dongarra, L. Gradinetti, G. Joubert, and J. Kowalik, (Elsevier Science B. V. pp. 395-427, 1995).

D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, "Parallel Computational Chemistry Made Easier: The Development of NWChem", Int. J. Quantum Chem. Symposium 29, 475-483 (1995).

M. F. Guest, E. Apra, D. E. Bernholdt, H. A. Fruchtl, R. J. Harrison, R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, "Advances in Parallel Distributed Data Software; Computational Chemistry and NWChem", in Applied Parallel Computing. Computations in Physics, Chemistry, and Engineering Science, Eds. J. Wasnieski, J. Dongarra, and K. Madsen, Lecture Notes in Computer Science, 1041 (Springer-Verlag, Berlin, 278-294, 1996).

M. F. Guest, E. Apra, D. E. Bernholdt, H. A. Fruchtl, R. J. Harrison, R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, "High-Performance Computing in Chemistry; NWChem", Future Generations Computer Systems 12(4), 273, (1996).