Commander & Director, U.S. Army Engineer Waterways Experiment Station, ATTN: CEWES-CT-C, 3909 Halls Ferry Road, Vicksburg, MS 39180-6199

70 -- GAUSSIAN 92 ELECTRONICS STRUCTURE PROGRAM POC Contract Specialist, Jack A. Little 601-634-3175 The U.S. Army Engineer Waterways Experiment Station (CEWES) proposes to award a contract to Gaussian, Inc., Pittsburgh, PA, under authority of 40 U.S.C. 759(G), as amended for GAUSSIAN92 Electronics Structure Program. The contract will be awarded for a paid-up site license for the CRAY Y-MP and CRAY C916 to include product enhancements as they occur, for a period of one year, with options to renew for two additional years. The Department of Defense (DOD) High Performance Computing Center at CEWES has a requirement for an electronic structure code containing state-of- the-are features including: a. Self-consistent reaction field (SCRF) methods capable of modeling solvent effects. Ability to predict Self- consistent field (SC) energies, structures, and vibrational spectra of systems in solution, as well as in the gas phase b. Analytic Moller-Plesset perturbation second order (MP2) energies, gradients and frequencies including frozen core and open shell. c. Moller-Plesset third order (MP3), fourth order (MP4), and fifth order (MP5) energies. d. Configuration interaction (CI) and Quadratic (QCI) energies and gradients including frozen core and open shell. e. Coupled Cluster (CC) methods f. Brueckner Doubles (BD) energies g. Effective Core Potentials (ECP) h. Density Functional Theory (DFT) methods i. Hybrid methods, such as hybrid Hartree-Fock/DFT methods. For example: Becke's half-and-half method. j. Semi-empirical techniques, including AM1, CNDO/2, MINDO3, INDO, MNDO, and PM3. k. Geometry optimizations for equilibrium structure, transition states, and higher saddle points. Mode walking and Newton-Raphson methods for locating transition states. l. Molecular property analysis including HF, MP2 and QCISD spin densities, multi-pole moments, electrostatic potentials, frequencies, infrared spectra, raman spectra, population analysis, polarizabilities and hyperpolarizabilities. m. Input and output formats including Gamess, Mopac, Cartesian coordinates, and Quanta/Charmm. Interface with Unichem desirable. The software must run on a CRAY C916/161024 supercomputer located at the CEWES, Vicksburg, MS. The software must be supported by the UNICOS operating system version 8.0 and later. The delivered software's internal solution algorithms must be specifically optimized for maximum performance on the CRAY C916 and/or the CRAY Y-MP system. The delivered software shall be compiled on a CRAY C916 and/or the CRAY Y-MP system with current production versions of the UNICOS operating system and any required libraries. The software shall, at user-selectable option, permit the concurrent/parallel use of any number of C916 processors (up to 16) to be used in the solution of a single problem. The software will be made available for unlimited usage to any authorized DoD user, including those who access the system from remote locations. The foregoing described software is the only known commercial software directly compatible with DOD requirements. Any inquiries should be received within 15 days from the date of this publication. Solicitation documents are not available. (0101)

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