Accuracy and Efficiency

See also:

Examples: accuracy

• Precision and Self-Consistency
  • SCF
  • Numerical Integration
  • Density fitting
  • Hartree-Fock RI scheme
  • MBPT scheme
  • Dependency (basis set, fit set)
• Basis Set Superposition Error (BSSE)
• Control of Program Flow
  • Limited execution
  • Skipping
  • Ignore checks
• Technical Settings
  • Memory usage
  • Direct SCF: recalculation of data
  • Vector length
  • Tails and old gradients
  • Linearscaling
  • All Points
  • Full Fock
  • Save info