Abstract
This Letter proposes an accurate scheme using frozen core orbitals, called the frozen core potential (FCP) method, to theoretically connect model potential calculations to all-electron (AE) ones. The present scheme is based on the Huzinaga-Cantu equation combined with spin-free relativistic Douglas-Kroll-Hess Hamiltonians. The local unitary transformation scheme for efficiently constructing the Hamiltonian produces a seamless extension to the FCP method in a relativistic framework. Numerical applications to coinage diatomic molecules illustrate the high accuracy of this FCP method, as compared to AE calculations. Furthermore, the efficiency of the FCP method is also confirmed by these calculations.
| Original language | English |
|---|---|
| Pages (from-to) | 341-348 |
| Number of pages | 8 |
| Journal | Chemical Physics Letters |
| Volume | 592 |
| DOIs | |
| Publication status | Published - 2014 Jan 30 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)
Cite this
Frozen core potential scheme with a relativistic electronic Hamiltonian : Theoretical connection between the model potential and all-electron treatments. / Seino, Junji; Tarumi, Moto; Nakai, Hiromi.
In: Chemical Physics Letters, Vol. 592, 30.01.2014, p. 341-348.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Frozen core potential scheme with a relativistic electronic Hamiltonian
T2 - Theoretical connection between the model potential and all-electron treatments
AU - Seino, Junji
AU - Tarumi, Moto
AU - Nakai, Hiromi
PY - 2014/1/30
Y1 - 2014/1/30
N2 - This Letter proposes an accurate scheme using frozen core orbitals, called the frozen core potential (FCP) method, to theoretically connect model potential calculations to all-electron (AE) ones. The present scheme is based on the Huzinaga-Cantu equation combined with spin-free relativistic Douglas-Kroll-Hess Hamiltonians. The local unitary transformation scheme for efficiently constructing the Hamiltonian produces a seamless extension to the FCP method in a relativistic framework. Numerical applications to coinage diatomic molecules illustrate the high accuracy of this FCP method, as compared to AE calculations. Furthermore, the efficiency of the FCP method is also confirmed by these calculations.
AB - This Letter proposes an accurate scheme using frozen core orbitals, called the frozen core potential (FCP) method, to theoretically connect model potential calculations to all-electron (AE) ones. The present scheme is based on the Huzinaga-Cantu equation combined with spin-free relativistic Douglas-Kroll-Hess Hamiltonians. The local unitary transformation scheme for efficiently constructing the Hamiltonian produces a seamless extension to the FCP method in a relativistic framework. Numerical applications to coinage diatomic molecules illustrate the high accuracy of this FCP method, as compared to AE calculations. Furthermore, the efficiency of the FCP method is also confirmed by these calculations.
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UR - http://www.scopus.com/inward/citedby.url?scp=84892569462&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2013.12.060
DO - 10.1016/j.cplett.2013.12.060
M3 - Article
AN - SCOPUS:84892569462
VL - 592
SP - 341
EP - 348
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -