Capabilities

QUEST has been designed for molecular electronic structure calculations, with emphasis on density-functional methodologies. Present capabilities include:

  • Gaussian and London-Gaussian atomic orbital basis set calculations
  • Hartree-Fock Theory
  • Kohn-Sham Density-Functional Theory
  • Kohn-Sham Current-Density-Functional Theory
  • Optimized Effective Potential Density-Functional Theory
  • Orbital-Free Density-Functional Theory
  • Moller-Plesset (MP) Perturbation Theory: MP2, MP3
  • Coupled-cluster Theory: ring-CCD, ladder-CCD, CCD, CCSD, CCSD(T)
  • WFT to DFT inversion techniques
  • ab initio Adiabatic Connection calculations
  • Time-dependent linear response theory at Hartree-Fock and Kohn-Sham levels
  • Density-Functional Tight Binding