Abstract
A general nonsymmetrical formulation of muldreference perturbation theory (PT) is used to correct the energy and wave function obtained from limited coupled-cluster (CC) calculations. Following the spirit of CC theory, we use the Hartree-Fock wave function in bras while the CC wave function is used as the ket reference. The resulting PT is compared to the symmetrical (Hermitean) formulation and to the systematic CC(n)PT(m) theory of Hirata et al. Numerical results up to the fifth order in PT are obtained in a determinantal formalism for a few sample molecules. The effect of partitioning is also studied.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1309-1320 |
| Number of pages | 12 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 90 |
| Issue number | 4-5 |
| DOIs | |
| State | Published - Nov 15 2002 |
| Externally published | Yes |
| Event | Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology - St. Augustine, FL, United States Duration: Feb 23 2002 → Mar 1 2002 |
Keywords
- Coupled-cluster calculations
- Nonsymmetrical perturbation theory
- Partitioning
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry