Efficient algorithms for large-molecule density functional calculations:
CFMM for linear scaling Coulomb interactions (energies and gradients) (C. A. White).
Second-generation J-engine and J-force engine (Y. Shao).
LinK for exchange energies and forces (C. Ochsenfeld and C. A. White).
Linear scaling DFT exchange-correlation quadrature.
Local, gradient-corrected, and hybrid DFT functionals:
Slater, Becke, GGA91 and Gill ‘96 exchange functionals.
VWN, PZ81, Wigner, Perdew86, LYP and GGA91 correlation functionals.
EDF1 exchange-correlation functional (R. Adamson).
B3LYP, B3P and user-definable hybrid functionals.
Analytical gradients and analytical frequencies.
SG-0 standard quadrature grid (S.-H. Chien).
Lebedev grids up to 5294 points (S. T. Brown).
High level wave function-based electron correlation methods
Efficient semi-direct MP2 energies and gradients.
MP3, MP4, QCISD, CCSD energies.
OD and QCCD energies and analytical gradients.
Triples corrections (QCISD(T), CCSD(T) and OD(T) energies).
CCSD(2) and OD(2) energies.
Active space coupled cluster methods: VOD, VQCCD, VOD(2).
Local second order Møller-Plesset (MP2) methods (DIM and TRIM).
Improved definitions of core electrons for post-HF correlation (V. A. Rassolov).
Extensive excited state capabilities:
CIS energies, analytical gradients and analytical frequencies.
Time-dependent density functional theory energies (TDDFT).
Coupled cluster excited state energies, OD and VOD (A. I. Krylov).
Coupled-cluster excited-state geometry optimizations.
Coupled-cluster property calculations (dipoles, transition dipoles).
Spin-flip calculations for CCSD and TDDFT excited states (A. I. Krylov and Y. Shao).
High performance geometry and transition structure optimization (J. Baker):
Optimizes in Cartesian, Z-matrix or delocalized internal coordinates.
Impose bond angle, dihedral angle (torsion) or out-of-plane bend constraints.
Freezes atoms in Cartesian coordinates.
Constraints do not need to be satisfied in the starting structure.
Geometry optimization in the presence of fixed point charges.
Intrinsic reaction coordinate (IRC) following code.
Evaluation and visualization of molecular properties
Kirkwood-Onsager, SS(V)PE, and Langevin dipoles solvation models.
Evaluate densities, electrostatic potentials, orbitals over cubes for plotting.
Natural Bond Orbital (NBO) analysis.
Attachment/detachment densities for excited states via CIS, TDDFT.
Vibrational analysis after evaluation of the nuclear coordinate Hessian.
Isotopic substitution for frequency calculations (R. Doerksen).
NMR chemical shifts (J. Kussmann).
Atoms in Molecules (AIMPAC) support (J. Ritchie).
Stability analysis of SCF wave functions (Y. Shao).
Calculation of position and momentum molecular intracules A. Lee, N. A. Besley, and D. P. O’Neill).
Flexible basis set and effective core potential (ECP) functionality: (Ross Adamson and Peter Gill)
Wide range of built-in basis sets and ECPs.
Basis set superposition error correction.
Support for mixed and user-defined basis sets.
Effective core potentials for energies and gradients.
Highly efficient PRISM-based algorithms to evaluate ECP matrix elements.
Faster and more accurate ECP second derivatives for frequencies.