Levy-Leblond (4-component operator for the non-relativistic
limit)
Spinfree Hamiltonian using the modified Dirac equation.
Support for uncontracted and contracted basis sets. Extensive basis
set library.
A symmetry scheme has been implemented which provides
maximum molecular point group (in D2h and subgroups) and
time reversal symmetry reduction of the computational
effort. Linear symmetry implemented for most modules (HF, DFT, CC, CI)
as well.
Dirac-Hartree-Fock module
Direct SCF with an efficient screening scheme.
Time-reversal symmetry is handled by the use of quaternion
algebra.
Closed shell and open shell (average of configuration)
Dirac-Hartree-Fock.
Wave function analysis:
Mulliken population analyis
Projection analysis e.g. for the study of bonding in
terms of individual atoms
Property module
1. order properties (expectation values); for
example, dipole moment, electric field gradient.
2. order properties (linear response); for example
polarizabilities, NMR parameters.
3. order properties (quadratic response); for example
hyperpolarizabilities.
Large scale spin-free CI (interface to LUCITA)
Density functional theory
A direct MP2 energy module
A CCSD/CCSD(T) module
MP2/CCSD/CCSD(T) energy
Fock space CCSD energies
First order properties at MP2 level
A CI module (interfaced from Molfdir)
Geometry optimization module
Analytical gradient for DHF and HF
Numerical gradient for MP2, CCSD
Parallel code (MPI) for Dirac-Hartree-Fock, molecular 4-index
transformation, MP2 energies, CC, and linear response
Features currently not released
London orbitals for calculation of NMR properties (DHF)