Getting the wave function you want

Currently the following wave function types are implemented in DALTON:

RHF

Closed-shell singlet and Open-shell doublet (only one open shell) restricted Hartree-Fock (SCF, self-consistent field)   .

MP2

Møller-Plesset second-order perturbation theory   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.

CI

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

MCSCF

Multiconfiguraion 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. This part of the DALTON manual discusses aspects of converging to the wave function you want.

• Necessary input to SIRIUS
• An input example for SIRIUS
• Hints on the structure of the input for the
  **WAVE FUNCTION input module
• How to restart a wave function calculation
• Transfer of molecular orbitals between different computers
• Wave function input examples