* Density-Functional Theory (DFT) energies and forces with various Exchange-
Correlation (XC) functionals
* Hartree-Fock (HF) energies and forces
* Moeller-Plesset 2nd order perturbation theory (MP2) energies
* Gas phase or Periodic boundary conditions (PBC)
* Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo-
potential plane-waves (PW), augmented plane waves (APW) and a mixed
Gaussian and (augmented) plane wave approach (GPW / GAPW)
* Pseudo-Potentials (PP) including the norm-conserving, seperable
Goedecker-Teter-Hutter (GTH) PP
* Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5,
PW92 and PADE
* Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and
HCTH120 as well as the meta-GGA XC functional TPSS
* Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including
B3LYP, PBE0 and MCY3
* Double-hybrid XC functionals including B2PLYP and B2GPPLYP
* Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
* Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges
(DDAPC) charges and for HFX via Auxiliary Density Matrix Methods (ADMM)
* Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS)
matrix computation
* Orbital Transformation (OT) or Direct Inversion of the iterative subspace
(DIIS) self-consistent field (SCF) minimizer
* Excited states via time-dependent DFT (TDDFT)
