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What are the various molecular properties that can be calculated using ProViz?

April 26, 2017calculated Molecular properties proviz various

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What are the various molecular properties that can be calculated using ProViz?

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This package calculates various 3D molecular properties as follows: Quantum Mechanical (QM) Properties • Electron Density (ED) • Molecular Electrostatic Potential (MESP) • Electron Momentum Density (EMD) • Electron Localization Function (ELF) • Average Ionization Energy (AIE) • Moments of charge distribution, e.g. dipole, quadrupole, etc. • Mulliken population analysis and corresponding atomic charges • Molecular Orbitals (HOMO, LUMO) • Non-Quantum Mechanical Properties • Hydophobicity/lipophilicity The gross properties evaluated by ProViz are moments of charge distribution, e.g. dipole, quadrupole and Mulliken population analysis to obtain atomic charges using Gaussian and/ or GAMESS output. ProViz also evaluates and displays Molecular Orbitals.