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HONDO95


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OS: Unix, ...





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
1. Single configuration Wavefunctions
2. Multiconfiguration Wavefunctions
3. Moeller-Plesset perturbation energies
4. Multireference Perturbation Energies


Properties
1. Dipole, quadrupole, octupole moments
2. Mulliken population, valence and bond-order
3. Spin density,electromagnetic field and field density at nuclei
4. Hyperfine Interactions
5. Electron density, spin density and electrostatic potential maps
6. Static and Dynamic Hyperpolarizabilities
7. Stones distributed multipole analysis


Automated Procedures
1. Equilibrium Structure Determination
2. Transition-state Structure Determination
3. Vibrational Frequencies IR and Raman intensities
4. Potential Surface Scan
5. Crossing Seam Minimum Energy Determination
6. Non-gradient Optimization
7. Electron transfer coupling matrix element
8. Analytical and finite field Hyperpolarizability Calculation


Other Features
1. Up to "g" contracted Gaussian Functions
2. Up to 30 Primitive Gaussian Functions per contracted function
3. 5d/7f/9g as well as 6d/10f/15g basis sets
4. Effective Core Potential Option
5. Self-consistent reaction field
6. All Symmetry Point Groups up to O(h)
7. Cartesian and Internal Coordinates
8. Z-matrix input
9. Dynamic Memory Allocation
10. Vectorized Algorithms
11. Direct and Semi-direct Algorithms
12. Parallel Algorithms
13. 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


Link: http://www.chem.ac.ru/Chemistry/Soft/HONDO95.en.html


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