Getting the wave function you want

Currently the following wave function types are implemented in DALTON:

RHF

Closed-shell singlet and spin-restricted high-spin Hartree-Fock (SCF, self-consistent field).

DFT

Density functional theory, closed shell and spin-restricted high-spin Kohn-Sham DFT, allowing for both local density functionals (LDA), generalized gradient approximation (GGA) functionals and hybrid functionals..

MP2

Møller-Plesset second-order perturbation theory which is based on closed-shell restricted Hartree-Fock. Energy, second-order one-electron density matrix and first-order wave function (for SOPPA) may be calculated, as well as first-order geometry optimizations using numerical gradients. MP2 is also part of CC (see Chapter 27). First-order properties and geometry optimization are available through this module.

CI

Configuration interaction. Two types of configuration selection schemes are implemented: the complete active space model (CAS) and the restricted active space model (RAS).

CC

Coupled Cluster. For information on how to run this kind of calculation, we refer to Chapters 20 and 27.

MCSCF

Multiconfiguration self-consistent field based on the complete active space model (CASSCF) and the restricted active space model (RASSCF).

SIRIUS is the part of the code that computes all of these wave functions, with the exception of the coupled cluster wave functions. This part of the DALTON manual discusses aspects of converging the wave function you want.