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 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects. / Witek, Henryk A.; Nakano, Haruyuki; Hirao, Kimihiko.
In: Journal of Chemical Physics, Vol. 118, No. 18, 08.05.2003, p. 8197-8206.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects
AU - Witek, Henryk A.
AU - Nakano, Haruyuki
AU - Hirao, Kimihiko
PY - 2003/5/8
Y1 - 2003/5/8
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0037799713&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037799713&partnerID=8YFLogxK
U2 - 10.1063/1.1563618
DO - 10.1063/1.1563618
M3 - Article
VL - 118
SP - 8197
EP - 8206
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 18
ER -