From:	jstewart -AatT- fai.com (Dr. James Stewart)
Date:	Tue, 8 Jun 93 09:24:30 PDT
Subject:	MOPAC 93 - Contents of

                                MOPAC 93  (New Features)


The main new features of MOPAC 93 are:

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David Danovich (Israel), Michael B. Coolidge, and James J. P. Stewart

1.  Symmetry theory
    1. All point groups up to order 8, except D8d, are supported.
    2. Molecular symmetry is automatically recognized.
    3. Molecular orbitals, normal modes, and States are labelled by symmetry.
    4. Normal mode calculations are accelerated using symmetry.
    5. Bloch functions in Brillouin Zones can be analyzed by symmetry
    6. The Hessian matrix in normal mode calculations is symmetrized.

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Henry Kurtz, Prakashan Korambath (Memphis State University)

2.  Non Linear Optics - quantities calculable:
    1. Electrooptic Pockels Effect
    2. Optical rectification
    3. Second harmonic generation
    4. Third Harmonic generation
    5. DC-EFISHG
    6. Frequency-dependent NLO

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James J. P. Stewart (USA)

3.  Solid-state
    1. Polymers, layer systems, and solids
    2. Geometry optimization
    3. Brillouin Zone calculation
    4. Density calculation for 3-D systems

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George Medrano (USA)

4.  Bond-order analysis
    1. Coulson and Mulliken
    2. `free valence'
    3. Open shell bonding

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David Danovich (Israel)

5.  Correction to Ionization Potentials using Green's Functions

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Andreas Klamt (Germany)

6.  COSMO technique for modelling solvents
    1. User-specified dielectric constant
    2. General geometry optimization
    3. Charged and uncharged systems supported
    4. Dielectric of 1.0 reproduces gas-phase system


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                         MOPAC 93  (Improved Features)

Frank Jensen (Denmark) . . .  Much improved EigenFollowing routine

Victor Danilov (Ukraine) . .  Improved description of MECI

John Simmie (Ireland)  . . .  Manual reformatted in LaTeX

James J. P. Stewart (USA)  .  Manual expanded to include more theory.

Yoshihisa Inoue (Japan)  . .  Up-to-date fundamental constants used.


James J. P. Stewart

Tel:    (719) 488-9416
FAX:    (719) 488-9758
Email:  jstewart(-(at)-)fai.com



Similar Messages
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