Features

Methods

  • Restricted and unrestricted Hartree-Fock (RHF, UHF)
  • Møller–Plesset perturbation theory 2^{nd} order (MP2)
  • Density Functional Theory (DFT)
  • Density Functional based Tight binding (DFTB)

Basis

  • Linear Combination of atomic orbitals (LCAO)
  • Gaussian basis sets in CRYSTAL, TURBOMOLE, ORCA and deMon2k format

Convergence acceleration

  • Fock matrix mixing (FMixing)
  • Level shift (LS)
  • Direct Inversion in Iterative Subspace (DIIS)
  • Second-Order SCF (SOSCF)

Other

  • Fast integration via libint
  • HTML output
  • Plotting of molecular and crystalline orbitals (Gabedit, Molden)
  • Generation of Gaussian wavefunction files for CASINO QMC
  • Simple weighting scheme for CCM calculations
  • Parallelization via the multiprocessing module (OpenMP)
  • Plotting of SCF convergence, Density of States (DOS) via matplotlib *

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