DGauss Features

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DGauss is a molecular density functional program for studying the electronic, magnetic, and structural properties of atoms, molecules and clusters. The program uses density functional theory (DFT) rather than conventional molecular orbital methods. The use of DFT allows the approximate inclusion of electron correlation, an effect which is known to be important in the accurate prediction of molecular properties. The DFT method is also very computationally efficient, scaling as N**3, where N is the system size. Because of the relatively low scaling and the efficient implementation on the Cray Research platforms, it is now possible to perform full quantum mechanical studies on systems with a few hundred atoms in a reasonably short time. In addition, the inclusion of electron correlation in DFT allows the method to be used reliably for a wide range of chemical systems, including metals, organometallics, and ceramics, as well as organic molecules. The DGauss program was developed entirely within Cray Research, which continues to perform active research in the development of new DFT methods.

See Performance Comparisons to see how DGauss scales with platform and number of CPUs.

• DGauss 4.1 Capabilities
  • Density Functional Calculations
  • Property Predictions
  • Energies
  • Energy functionals
  • Basis sets
  • Gradients and frequencies
  • Geometry optimizations
  • Numerical Integration
  • Properties
• Platforms

DGauss 4.1 Capabilities

• Spin-restricted for closed-shell
• Spin-unrestricted for open-shell
• Harris approximation
• LDA and GGA exchange-correlation functionals
• Relativistic pseudopotentials, all elements H to La and Hf to Rn
• Analytic second derivatives (except for pseudo-potential systems)
• All atoms except the Lanthanides and Actinides
• Dummy atoms can be used to improve the ease and versatility of geometry optimizations

• IR frequencies and intensities
• Raman frequencies
• NMR shielding constants
• Population analysis
• Multipole moments
• Photoelectron spectra
• Density of states (DOS)
• Electrostatic potential fit charges
• Geometry optimizations to both minima and transition states

• Spin restricted calculations
• Spin unrestricted calculations
• Relativistic pseudopotentials
• Harris functional non-SCF approximation

• D-VWN LSD potential
• BP86, BPW91, and BLYP gradient-corrected functionals
• All gradient-corrected functionals can be applied as post-SCF corrections

• Basis sets including f-functions.

• Analytic second derivatives for all functionals

• Geometry optimizations to minimum or saddle point
• Cartesian or internal coordinate optimizations
• Constrained Cartesian or internal coordinates
• Systematic variation of internal coordinates (torsional driver)
• Mode following for saddle point optimizations

• Adaptive numerical quadrature

• Electronic moments up to hexadecapole
• Mulliken population analysis
• Löwdin population analysis
• Mayer population analysis
• Frequencies
• Infrared intensities
• Molecular orbitals
• Charge densities
• Spin densities
• Deformations densities
• Electrostatic potentials with point charge fitting
• Density of states (DOS)
• Photoelectron spectra (PES)
• NMR chemical shift calculations

Platforms