Abstract
The success of large scale relativistic multiconfiguration Dirac-Hartree-Fock calculations for atomic systems rely on judiciously chosen configuration expansions. Dependent on the atomic system as well as on the studied properties, various correlation effects need to be considered. Based on the active set approach, this program allows the user to generate general lists of j j-coupled configuration state functions to be used as input to the grasp2K multiconfiguration Dirac-Hartree-Fock package [P Jonsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. (2007), in press].
| Original language | English |
|---|---|
| Pages (from-to) | 539-550 |
| Journal | Computer Physics Communications |
| Volume | 177 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 2007 |
Subject classification (UKÄ)
- Atom and Molecular Physics and Optics
Free keywords
- active set
- active
- space
- complete active space
- restricted active space
- reference set
- multireference set
- excitations
- active orbitals
- inactive orbitals
- expansion
- configuration
- jj-coupled configuration state functions
- correlation
- pair
- core-core correlation
- core-valence correlation
- valence
- multiconfiguration Dirac-Hartree-Fock
- electron correlation