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HONDO/95 AB Initio System
HONDO/95 is one of the most developed Ab
Initio computational systems available in the
world today. This system is intended for use on the
IBM RS/6000 workstation and comes with a separate
graphics interface named KGNGRAF. The capabilities of
the system are described below.
Wavefunctions and Energies
- Single configuration Wavefunctions
- Multiconfiguration Wavefunctions
- Moeller-Plesset perturbation energies
- Multireference Perturbation Energies
Properties
- Dipole, quadrupole, octupole moments
- Mulliken population, valence and bond-order
- Spin density,electromagnetic field and field density at nuclei
- Hyperfine Interactions
- Electron density, spin density and electrostatic potential maps
- Static and Dynamic Hyperpolarizabilities
- Stones distributed multipole analysis
Automated Procedures
- Equilibrium Structure Determination
- Transition-state Structure Determination
- Vibrational Frequencies IR and Raman intensities
- Potential Surface Scan
- Crossing Seam Minimum Energy Determination
- Non-gradient Optimization
- Electron transfer coupling matrix element
- Analytical and finite field Hyperpolarizability Calculation
Other Features
- Up to "g" contracted Gaussian Functions
- Up to 30 Primitive Gaussian Functions per contracted function
- 5d/7f/9g as well as 6d/10f/15g basis sets
- Effective Core Potential Option
- Self-consistent reaction field
- All Symmetry Point Groups up to O(h)
- Cartesian and Internal Coordinates
- Z-matrix input
- Dynamic Memory Allocation
- Vectorized Algorithms
- Direct and Semi-direct Algorithms
- Parallel Algorithms
- Interface Routines to GAMESS, AMPAC, RPAC and BIOSYM's INSIGHT II graphical interface
The price to academics for this complete system is $600.00. To industry the price is $6000.00.
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