Abstract
A multireference perturbation method that is based on Rayleigh-Schrodinger perturbation theory and uses an optimized partitioning is presented. The method is abbreviated as MROPT. The optimization of the zeroth-order energies for the nth-order MROPT method is performed by putting a condition Ψ(n)=0 on the first neglected term in the perturbative expansion of the wave function. This allows for cancellation of a large part of errors arising from truncating the wave function. Explicit equations that enable determining the optimized zeroth-order energies for the second-, third-, and fourt-order perturbation theory are given.
| Original language | English |
|---|---|
| Pages (from-to) | 8197-8206 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 118 |
| Issue number | 18 |
| DOIs | |
| Publication status | Published - May 8 2003 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Witek, H. A., Nakano, H., & Hirao, K. (2003). Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects. Journal of Chemical Physics, 118(18), 8197-8206. https://doi.org/10.1063/1.1563618