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651. MOS: Semiempirical MO Package for Spectroscopy
by Azuma Matsuura, Fujitsu Laboratories Ltd., Atsugi, Japan Features of MOS MOS (semiempirical Molecular Orbital package for Spectroscopy) is based on the CNDO-CI semiempirical MO method and is useful for the computation of UV spectra and frequency-dependent first hyperpolarizabilities. The MOS package features the following. * The CNDO/2, CNDO/S, CNDO/S2 and CNDO/S3 semiempirical MO methods. * SCI calculation for singlet and triplet states. * Dipole moments and atomic charges for excited states using SCI wave functions. * Frequency-dependent first hyperpolarizabilities for the electro-optic Pockels effect (EOPE), second harmonic generation (SHG), and optical rectification (OR) using the sum-over-states method. * Analytic Pariser-Parr, Nishimoto-Mataga (includes new formula), Nishimoto-Mataga-Weiss, Ohno, Ohno Klopman, and Dasgupta-Huzinaga formulas for evaluation of the two-center electron repulsion integrals. * Analytic computation of one-center dipole integrals over the atomic orbitals in the evaluation of electronic transition moments. * Processing of all scratch data on the memory space, i.e., no write operation of data in the scratch file. * Adjustable memory space by using the INCLUDE statement of FORTRAN. * The acceleration algorithms such as the four index transformation method. * Compatibility of internal-coordinate input with MOPAC. Program Limitations 1. Only the closed-shell SCF, singlet-SCI and triplet-SCI calculations are available in the current version of MOS. 2. The maximum numbers of basis functions, atoms and CI- size are adjustable (using the include statement). 3. Atomic parameters CNDO/2 ...H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, Ge, As, Se, Br CNDO/S ...H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl CNDO/S2, S3...H, C, N, O, F NOTE:This system was developed on a SUN, but it immediately test executed on an RS/6000. It should run immediately on virtually any of the standard UNIX-based machines. Lines of Code: 11,800 FORTRAN/77 and some C |