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    • Chem3D Ultra

    • GAMESS, Gaussian & Jaguar ab initio
    • Author: Alexander V. Belyakov , Company: Saint Petersburg Technological Institute
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  • Chem3D Ultra 10.0 Consistency

    Chem3D with Gaussian, Gamess and Jaguar for Windows is a combination of an excellent, easy&-to-use graphic user interface (GUI) and best-of-breed programs for ab initio and DFT calculations. It enables a desktop computer to be put in a powerful chemical laboratory to study molecular energies and structures, energies and structures of transition states, vibrational frequencies, IR and Raman spectra, thermochemical properties, bond and reaction energies, reaction pathways, molecular orbitals, atomic charges, multipole moments, NMR shielding and magnetic susceptibilities, vibrational circular dichroism intensities, electron affinities and ionization potentials, polarizabilities and hyperpolarizabilities, electrostatic potentials and electron densities and for exploring areas of chemical interest like substituent effects, reaction mechanisms, potential energy surfaces, and excitation energies. The last two quatumchemical programs are included with CambrisgeSoft's Chem3D. Gaussian is not included, but is available from SciStore.com. When .....