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The DGauss application determines both an optimum geometry and the electronic properties of molecules by solving the Kohn-Sham equations in a self-consistent-field (SCF) molecular orbital approximation. The SCF models include closed-shell restricted Kohn-Sham (RKS) and unrestricted Kohn-Sham methods.

The molecular orbitals, total energy, and molecular geometry derivatives obtained are used to calculate vibrational spectra, optimized molecular geometries, force constants, and other properties of molecules, radicals and ions. These quantities are used to calculate reaction trajectories and to investigate chemical reactions by locating transition states.

Use DGauss to compute:

  • Optimum geometry.

  • Potential energy maps.

  • Vibrational frequencies and spectra.

  • Transition states.

  • Reaction pathways.

  • Molecular orbital energies.

  • Dipole, quadrupole, and octupole moments.

  • Polarizability.

  • Bond orders.

  • Atom partial charges.

  • Molecular orbitals and wavefunctions for generating orbital, density, superdelocalizability, and electrostatic potential surfaces.

  • NMR chemical shifts.

Because it uses density functional theory, DGauss is particularly well suited to performing calculations on inorganic and organometallic compounds as well as organic molecules.

To find more information please refer to manual of standalone version of DGauss.