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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
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