Hyperchem Computation Chemistry

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It is possible to decouple the time scales of molecular motion and focus on just the slow modes associated with conformational changes, for example, or to follow the rapid bond stretching motions leading to chemical reaction, while incorporating the influence of molecular collisions. Langevin dynamics has been use to study solvent effects on the structural dynamics of the active site of the enzyme lysozyme, conformational equilibria and the dynamics of conformational transitions in liquid alkanes, and temperature effects on a system of interacting quantum harmonic oscillators.

INI allows excitations from the core orbitals to be included if necessary (melted core). Only the single point calculation is available for this option. Molecular Orbitals and Electronic Structure The molecular orbitals computed by HyperChem have several important properties. Each molecular orbital has a uniquely defined orbital energy. Interpretations of orbital energies give useful predictions. For example, the highest energy-occupied molecular orbital (HOMO) provides a remarkably accurate estimate of the first ionization potential (Koopmans’ theorem10).

Because the calculation of multi-center integrals that are inevitable for ab initio method is very difficult and time-consuming, HyperChem uses Gaussian Type Orbital (GTO) for ab initio methods. In truly reflecting a atomic orbital, STO may be better than GTO, so HyperChem uses several GTOs to construct a STO. The number of GTOs depends on the basis sets. For example, in the minimum STO-3G basis set HyperChem uses three GTOs to construct a STO. SCF Technique All molecular orbitals are combinations of the same set of atomic orbitals; they differ only by their LCAO expansion coefficients.

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