## Abstract A new perturbation approach is proposed that enhances the low‐order, perturbative convergence by modifying the zeroth‐order Hamiltonian in a manner that enlarges any small‐energy denominators that may otherwise appear in the perturbative expansion. This intruder state avoidance (ISA) me
Relativistic multireference Møller–Plesset perturbation theory calculations for siliconlike ions
✍ Scribed by Yasuyuki Ishikawa; Marius Jonas Vilkas; Konrad Koc
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 587 KB
- Volume
- 77
- Category
- Article
- ISSN
- 0020-7608
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Single-reference closed-shell Møller᎐Plesset perturbation theory is well known for its size consistency, a quality that is essential for consistent comparisons of calculations on molecules of different size. However, it is far from obvious whether this quality can be retained in the multireference c
The two-component Hartree-Fock method using relativistic effective core potentials (RECP) is extended to include electron correlations by second-order Moller-Plesset perturbation theory (MPZ). The present method simultaneously treats electron correlation and all the relativistic effects in REP inclu